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

Request For Quotation

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

View all

5. Computational chemical data

Molecular Weight: 2131.24g/mol
Molecular Formula: C_₁₉H_₂₂ClNO
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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Time: 2010/12/18

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