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Home> Encyclopedia >   /  Organic Intermediate
T6841703 structure
T6841703 structure

T6841703

Iupac Name:(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CAS No.: 154444-97-0
Molecular Weight:2131.24
Modify Date.: 2021-08-10 18:39
1. Names and Identifiers
1.1 Name
T6841703
1.2 Synonyms

4-({methyl[1-(propan-2-yl)piperidin-4-yl]amino}methyl)benzamide 4-{[(1-isopropylpiperidin-4-yl)(methyl)amino]methyl}benzamide MCULE-3079087583 MOLPORT-009-588-456 Z1002634780 ZINC58323126

1.3 CAS No.
154444-97-0
1.4 CID
71308638
1.5 Molecular Formula
C19H22ClNO (isomer)
1.6 Inchi
InChI=1S/C85H139N27O35S/c1-9-38(4)64(81(144)112-65(41(7)114)82(145)97-40(6)83(146)147)111-80(143)56(35-113)110-73(136)49(23-27-148-8)98-66(129)39(5)96-68(131)46(17-20-57(115)116)102-76(139)52(30-60(121)122)107-72(135)48(19-22-59(119)120)101-71(134)47(18-21-58(117)118)103-77(140)53(31-61(123)124)109-79(142)55(33-63(127)128)108-75(138)51(29-42-34-92-36-95-42)105-74(137)50(28-37(2)3)104-78(141)54(32-62(125)126)106-70(133)44(15-10-11-24-86)100-69(132)45(16-13-26-94-85(90)91)99-67(130)43(87)14-12-25-93-84(88)89/h34,36-41,43-56,64-65,113-114H,9-33,35,86-87H2,1-8H3,(H,92,95)(H,96,131)(H,97,145)(H,98,129)(H,99,130)(H,100,132)(H,101,134)(H,102,139)(H,103,140)(H,104,141)(H,105,137)(H,106,133)(H,107,135)(H,108,138)(H,109,142)(H,110,136)(H,111,143)(H,112,144)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,146,147)(H4,88,89,93)(H4,90,91,94)/t38-,39-,40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,64-,65-/m0/s1
1.7 InChkey
GPNUIDBXUOTUMT-LVTIADEOSA-N
1.8 Canonical Smiles
CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(C)C(=O)O)NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CNC=N1)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
1.9 Isomers Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
2. Properties
3.1 Precise Quality
2129.96000
3.1 PSA
1063.38000
3.1 logP
-1.55960
3. Safety and Handling
4.1 Safety Statements
safetyDesc
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight: 2131.24g/mol
  • Molecular Formula: C19H22ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: _15.1
  • Exact Mass: 2129.9647604
  • Monoisotopic Mass: 2129.9647604
  • Complexity: 4620
  • Rotatable Bond Count: 77
  • Hydrogen Bond Donor Count: 36
  • Hydrogen Bond Acceptor Count: 41
  • Topological Polar Surface Area: 1060
  • Heavy Atom Count: 148
  • Defined Atom Stereocenter Count: 20
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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