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MOLPORT-009-751-347 structure
MOLPORT-009-751-347 structure

MOLPORT-009-751-347

Iupac Name:(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CAS No.:616204-22-9
Molecular Weight:888.99
1. Names and Identifiers
1.1 Name
MOLPORT-009-751-347
1.2 Synonyms

2-(4-methoxy-3-methylphenyl)-n-(5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl)acetamide AKOS024533834 F6153-0247 MCULE-5709863265 VU0533556-1

1.3 CAS No.
616204-22-9
1.4 CID
11228338
1.5 Molecular Formula
C14H16N4O2 (isomer)
1.6 Inchi
InChI=1S/C34H60N14O12S/c1-17(49)43-20(8-11-25(51)52)29(57)47-22(9-12-26(53)54)31(59)48-23(13-16-61-2)32(60)46-21(7-10-24(35)50)30(58)45-19(6-4-15-42-34(39)40)28(56)44-18(27(36)55)5-3-14-41-33(37)38/h18-23H,3-16H2,1-2H3,(H2,35,50)(H2,36,55)(H,43,49)(H,44,56)(H,45,58)(H,46,60)(H,47,57)(H,48,59)(H,51,52)(H,53,54)(H4,37,38,41)(H4,39,40,42)/t18-,19-,20-,21-,22-,23-/m0/s1
1.7 InChkey
RJZNPROJTJSYLC-LLINQDLYSA-N
1.8 Canonical Smiles
CC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)N
1.9 Isomers Smiles
CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
2. Properties
3.1 Refractive index
1.66
3.1 Precise Quality
888.42400
3.1 PSA
484.48000
3.1 logP
0.80300
3. Safety and Handling
4.1 WGK Germany
2
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:888.99g/mol
  • Molecular Formula:C14H16N4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:_6.3
  • Exact Mass:888.42358458
  • Monoisotopic Mass:888.42358458
  • Complexity:1610
  • Rotatable Bond Count:32
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:490
  • Heavy Atom Count:61
  • Defined Atom Stereocenter Count:6
  • 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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