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Home> Hot Product Listed M   > MOLPORT-007-189-999
38280-53-4 structure

MOLPORT-007-189-999

Iupac Name:(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-
(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-
hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]
-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-(2-
amino-2-oxoethyl)pyrrolidine-2-carboxamide
CAS No.:38280-53-4
Molecular Weight:1071.1914
Molecular Formula:C18H28N2O2 (isomer)
Names and Identifiers
Synonyms

2-oxo-n-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide 2-oxo-n-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1h-quinoline-4-carboxamide AKOS016899989 MCULE-3863704157 Z228177902

Inchi
InChI=1/C50H70N16O11/c1-27(2)17-36(45(73)62-35(9-5-15-56-50(53)54)49(77)66-16-6-10-40(66)48(76)58-23-41(52)69)61-42(70)24-59-44(72)37(18-28-11-13-31(68)14-12-28)64-47(75)39(25-67)65-46(74)38(19-29-21-57-34-8-4-3-7-32(29)34)63-43(71)33(51)20-30-22-55-26-60-30/h3-4,7-8,11-14,21-22,26-27,33,35-40,57,67-68H,5-6,9-10,15-20,23-25,51H2,1-2H3,(H2,52,69)(H,55,60)(H,58,76)(H,59,72)(H,61,70)(H,62,73)(H,63,71)(H,64,75)(H,65,74)(H4,53,54,56)/t33-,35-,36-,37-,38-,39-,40-/m0/s1
Canonical Smiles
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)N
Isomers Smiles
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=
O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=
CC=C43)NC(=O)[C@H](CC5=CN=CN5)N
Properties
Refractive Index
1.701
Safety and Handling
Risk Statements
R60
Safety Statements
53-22-36/37/39-45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 38280-53-4 EC: MOLPORT-007-189-999 ·ECHA C&L Inventory for CAS: CAS: 38280-53-4 EC: MOLPORT-007-189-999
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1071.1914g/mol
  • Molecular Formula:C18H28N2O2
  • XLogP3-AA:_2.5
  • Exact Mass:1070.540997
  • Monoisotopic Mass:1070.540997
  • Complexity:2060
  • Rotatable Bond Count:29
  • Hydrogen Bond Donor Count:15
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:442
  • Heavy Atom Count:77
  • Defined Atom Stereocenter Count:7
  • 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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