2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid

C34H45N9O8 — CID 139481212

About 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid

2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid (PubChem CID 139481212) has the molecular formula C34H45N9O8 and a molecular weight of 707.79 g/mol. Its IUPAC name is 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid
• PubChem CID: 139481212
• Molecular Formula: C34H45N9O8
• Molecular Weight: 707.79 g/mol
• Exact Mass: 707.34
• IUPAC Name: 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid
• SMILES: Cc1ccc(C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
• InChI: InChI=1S/C34H45N9O8/c1-20-12-14-22(15-13-20)28(46)37-16-6-5-10-23-29(47)39-24(11-7-17-38-33(35)36)30(48)43-34(51)42-26(19-27(44)45)32(50)41-25(31(49)40-23)18-21-8-3-2-4-9-21/h2-4,8-9,12-15,23-26H,5-7,10-11,16-19H2,1H3,(H,37,46)(H,39,47)(H,40,49)(H,41,50)(H,44,45)(H4,35,36,38)(H2,42,43,48,51)/t23-,24-,25+,26-/m0/s1
• InChIKey: ZZVDBUOLVZNTRI-SSUZURRFSA-N
• XLogP: -0.67
• TPSA: 276.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.79
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid?

The IUPAC name of 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid (CID 139481212) is 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid.

What is the SMILES notation for 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid?

The canonical SMILES for 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid is Cc1ccc(C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)NC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1.

What is the InChIKey of 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid?

The InChIKey is ZZVDBUOLVZNTRI-SSUZURRFSA-N. The full InChI is InChI=1S/C34H45N9O8/c1-20-12-14-22(15-13-20)28(46)37-16-6-5-10-23-29(47)39-24(11-7-17-38-33(35)36)30(48)43-34(51)42-26(19-27(44)45)32(50)41-25(31(49)40-23)18-21-8-3-2-4-9-21/h2-4,8-9,12-15,23-26H,5-7,10-11,16-19H2,1H3,(H,37,46)(H,39,47)(H,40,49)(H,41,50)(H,44,45)(H4,35,36,38)(H2,42,43,48,51)/t23-,24-,25+,26-/m0/s1.

What are the key properties of 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid?

2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid has a molecular weight of 707.79 g/mol, XLogP of -0.67, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7R,10S,13S)-7-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-[4-[(4-methylbenzoyl)amino]butyl]-2,5,8,11,14-pentaoxo-1,3,6,9,12-pentazacyclotetradec-4-yl]acetic acid is sourced from PubChem (CID 139481212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).