2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C34H45N9O9 — CID 10919651

About 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 10919651) has the molecular formula C34H45N9O9 and a molecular weight of 723.79 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 10919651
• Molecular Formula: C34H45N9O9
• Molecular Weight: 723.79 g/mol
• Exact Mass: 723.33
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccccc2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C34H45N9O9/c35-34(36)38-16-8-13-22-30(49)39-19-27(45)40-25(18-28(46)47)33(52)43-24(17-20-9-2-1-3-10-20)32(51)42-23(31(50)41-22)12-6-7-15-37-29(48)21-11-4-5-14-26(21)44/h1-5,9-11,14,22-25,44H,6-8,12-13,15-19H2,(H,37,48)(H,39,49)(H,40,45)(H,41,50)(H,42,51)(H,43,52)(H,46,47)(H4,35,36,38)/t22-,23-,24+,25-/m0/s1
• InChIKey: VCJGSHJWEQQSHV-JBXUNAHCSA-N
• XLogP: -1.87
• TPSA: 296.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.79
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 10919651) is 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)c2ccccc2O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is VCJGSHJWEQQSHV-JBXUNAHCSA-N. The full InChI is InChI=1S/C34H45N9O9/c35-34(36)38-16-8-13-22-30(49)39-19-27(45)40-25(18-28(46)47)33(52)43-24(17-20-9-2-1-3-10-20)32(51)42-23(31(50)41-22)12-6-7-15-37-29(48)21-11-4-5-14-26(21)44/h1-5,9-11,14,22-25,44H,6-8,12-13,15-19H2,(H,37,48)(H,39,49)(H,40,45)(H,41,50)(H,42,51)(H,43,52)(H,46,47)(H4,35,36,38)/t22-,23-,24+,25-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 723.79 g/mol, XLogP of -1.87, 14 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[(2-hydroxybenzoyl)amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 10919651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).