N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide

C40H38N4O8 — CID 11600105

About N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide

N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide (PubChem CID 11600105) has the molecular formula C40H38N4O8 and a molecular weight of 702.76 g/mol. Its IUPAC name is N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
• PubChem CID: 11600105
• Molecular Formula: C40H38N4O8
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.27
• IUPAC Name: N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2O)cc1)c1cccc(O)c1O
• InChI: InChI=1S/C40H38N4O8/c45-33-15-7-13-29(35(33)47)37(49)43-31(21-25-9-3-1-4-10-25)39(51)41-23-27-17-19-28(20-18-27)24-42-40(52)32(22-26-11-5-2-6-12-26)44-38(50)30-14-8-16-34(46)36(30)48/h1-20,31-32,45-48H,21-24H2,(H,41,51)(H,42,52)(H,43,49)(H,44,50)/t31-,32-/m0/s1
• InChIKey: IWSLCSILKZZXFP-ACHIHNKUSA-N
• XLogP: 3.82
• TPSA: 197.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?

The IUPAC name of N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide (CID 11600105) is N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide.

What is the SMILES notation for N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?

The canonical SMILES for N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2O)cc1)c1cccc(O)c1O.

What is the InChIKey of N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?

The InChIKey is IWSLCSILKZZXFP-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H38N4O8/c45-33-15-7-13-29(35(33)47)37(49)43-31(21-25-9-3-1-4-10-25)39(51)41-23-27-17-19-28(20-18-27)24-42-40(52)32(22-26-11-5-2-6-12-26)44-38(50)30-14-8-16-34(46)36(30)48/h1-20,31-32,45-48H,21-24H2,(H,41,51)(H,42,52)(H,43,49)(H,44,50)/t31-,32-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide?

N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide has a molecular weight of 702.76 g/mol, XLogP of 3.82, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 11600105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).