(4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C30H45N7O9S — CID 158494043

About (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 158494043) has the molecular formula C30H45N7O9S and a molecular weight of 679.80 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 158494043
• Molecular Formula: C30H45N7O9S
• Molecular Weight: 679.80 g/mol
• Exact Mass: 679.30
• IUPAC Name: (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C
• InChI: InChI=1S/C30H45N7O9S/c1-5-23(39)33-20(13-18-9-7-6-8-10-18)28(44)36-26(17(2)3)29(45)35-19(11-12-25(41)42)30(46)37(4)15-24(40)34-21(16-47)27(43)32-14-22(31)38/h6-10,17,19-21,26,47H,5,11-16H2,1-4H3,(H2,31,38)(H,32,43)(H,33,39)(H,34,40)(H,35,45)(H,36,44)(H,41,42)/t19-,20-,21-,26-/m0/s1
• InChIKey: HJBCILPTEYKMBN-JYEBCORGSA-N
• XLogP: -1.91
• TPSA: 246.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.80
LogP ≤ 5	-1.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 158494043) is (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)CC(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C.

What is the InChIKey of (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HJBCILPTEYKMBN-JYEBCORGSA-N. The full InChI is InChI=1S/C30H45N7O9S/c1-5-23(39)33-20(13-18-9-7-6-8-10-18)28(44)36-26(17(2)3)29(45)35-19(11-12-25(41)42)30(46)37(4)15-24(40)34-21(16-47)27(43)32-14-22(31)38/h6-10,17,19-21,26,47H,5,11-16H2,1-4H3,(H2,31,38)(H,32,43)(H,33,39)(H,34,40)(H,35,45)(H,36,44)(H,41,42)/t19-,20-,21-,26-/m0/s1.

What are the key properties of (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 679.80 g/mol, XLogP of -1.91, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 158494043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).