(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid

C31H43N7O6 — CID 177122837

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid (PubChem CID 177122837) has the molecular formula C31H43N7O6 and a molecular weight of 609.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
• PubChem CID: 177122837
• Molecular Formula: C31H43N7O6
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.33
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid
• SMILES: Cc1cccc(C[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)C(C)C)C(=O)O)c1
• InChI: InChI=1S/C31H43N7O6/c1-19(2)26(28(41)35-23(18-39)16-21-10-5-4-6-11-21)38-27(40)24(13-8-14-34-30(32)33)36-31(44)37-25(29(42)43)17-22-12-7-9-20(3)15-22/h4-7,9-12,15,18-19,23-26H,8,13-14,16-17H2,1-3H3,(H,35,41)(H,38,40)(H,42,43)(H4,32,33,34)(H2,36,37,44)/t23-,24-,25-,26-/m0/s1
• InChIKey: ZRMCKWJDLVSTRX-CQJMVLFOSA-N
• XLogP: 0.78
• TPSA: 218.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid (CID 177122837) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)C(C)C)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?

The InChIKey is ZRMCKWJDLVSTRX-CQJMVLFOSA-N. The full InChI is InChI=1S/C31H43N7O6/c1-19(2)26(28(41)35-23(18-39)16-21-10-5-4-6-11-21)38-27(40)24(13-8-14-34-30(32)33)36-31(44)37-25(29(42)43)17-22-12-7-9-20(3)15-22/h4-7,9-12,15,18-19,23-26H,8,13-14,16-17H2,1-3H3,(H,35,41)(H,38,40)(H,42,43)(H4,32,33,34)(H2,36,37,44)/t23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid has a molecular weight of 609.73 g/mol, XLogP of 0.78, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 177122837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).