(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide

C38H56N12O8 — CID 71295753

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide (PubChem CID 71295753) has the molecular formula C38H56N12O8 and a molecular weight of 808.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide
• PubChem CID: 71295753
• Molecular Formula: C38H56N12O8
• Molecular Weight: 808.94 g/mol
• Exact Mass: 808.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide
• SMILES: CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C38H56N12O8/c1-22-17-33(53)58-32-19-25(12-13-27(22)32)47-34(54)29(10-5-7-15-43-23(2)51)48-36(56)30(9-4-6-14-39)49-37(57)31(18-26-20-42-21-45-26)50-35(55)28(46-24(3)52)11-8-16-44-38(40)41/h12-13,17,19-21,28-31H,4-11,14-16,18,39H2,1-3H3,(H,42,45)(H,43,51)(H,46,52)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H4,40,41,44)/t28-,29-,30-,31-/m0/s1
• InChIKey: PLVLNQXPBPJKEB-ORYMTKCHSA-N
• XLogP: -0.55
• TPSA: 323.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.94
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide (CID 71295753) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)Nc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide?

The InChIKey is PLVLNQXPBPJKEB-ORYMTKCHSA-N. The full InChI is InChI=1S/C38H56N12O8/c1-22-17-33(53)58-32-19-25(12-13-27(22)32)47-34(54)29(10-5-7-15-43-23(2)51)48-36(56)30(9-4-6-14-39)49-37(57)31(18-26-20-42-21-45-26)50-35(55)28(46-24(3)52)11-8-16-44-38(40)41/h12-13,17,19-21,28-31H,4-11,14-16,18,39H2,1-3H3,(H,42,45)(H,43,51)(H,46,52)(H,47,54)(H,48,56)(H,49,57)(H,50,55)(H4,40,41,44)/t28-,29-,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide has a molecular weight of 808.94 g/mol, XLogP of -0.55, 24 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-6-acetamido-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]-6-aminohexanamide is sourced from PubChem (CID 71295753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).