6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid

C35H43N5O6 — CID 45485793

About 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid

6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid (PubChem CID 45485793) has the molecular formula C35H43N5O6 and a molecular weight of 629.76 g/mol. Its IUPAC name is 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid
• PubChem CID: 45485793
• Molecular Formula: C35H43N5O6
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.32
• IUPAC Name: 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid
• SMILES: O=C(O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C35H43N5O6/c41-31-21-25(19-23-11-3-1-4-12-23)37-34(45)29(20-24-22-36-27-14-8-7-13-26(24)27)39-33(44)28(15-5-2-6-17-32(42)43)38-35(46)30-16-9-10-18-40(30)31/h1,3-4,7-8,11-14,22,25,28-30,36H,2,5-6,9-10,15-21H2,(H,37,45)(H,38,46)(H,39,44)(H,42,43)/t25-,28-,29-,30+/m0/s1
• InChIKey: SDPFSJWDGGXDLZ-UGIQSDBZSA-N
• XLogP: 3.23
• TPSA: 160.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid?

The IUPAC name of 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid (CID 45485793) is 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid.

What is the SMILES notation for 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid?

The canonical SMILES for 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid is O=C(O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)C[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid?

The InChIKey is SDPFSJWDGGXDLZ-UGIQSDBZSA-N. The full InChI is InChI=1S/C35H43N5O6/c41-31-21-25(19-23-11-3-1-4-12-23)37-34(45)29(20-24-22-36-27-14-8-7-13-26(24)27)39-33(44)28(15-5-2-6-17-32(42)43)38-35(46)30-16-9-10-18-40(30)31/h1,3-4,7-8,11-14,22,25,28-30,36H,2,5-6,9-10,15-21H2,(H,37,45)(H,38,46)(H,39,44)(H,42,43)/t25-,28-,29-,30+/m0/s1.

What are the key properties of 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid?

6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid has a molecular weight of 629.76 g/mol, XLogP of 3.23, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4S,7S,10S,13R)-4-benzyl-7-(1H-indol-3-ylmethyl)-2,6,9,12-tetraoxo-1,5,8,11-tetrazabicyclo[11.4.0]heptadecan-10-yl]hexanoic acid is sourced from PubChem (CID 45485793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).