(3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

C32H47N5O5 — CID 71456966

About (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

(3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (PubChem CID 71456966) has the molecular formula C32H47N5O5 and a molecular weight of 581.76 g/mol. Its IUPAC name is (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
• PubChem CID: 71456966
• Molecular Formula: C32H47N5O5
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.36
• IUPAC Name: (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
• SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C32H47N5O5/c1-6-24(38)12-8-7-9-15-27-31(41)35-28(18-23-19-33-26-14-11-10-13-25(23)26)32(42)37(20-21(2)3)17-16-29(39)36(5)22(4)30(40)34-27/h10-11,13-14,19,21-22,27-28,33H,6-9,12,15-18,20H2,1-5H3,(H,34,40)(H,35,41)/t22-,27-,28-/m0/s1
• InChIKey: WGTHEIXUFRAKFQ-FAQZDJIUSA-N
• XLogP: 3.34
• TPSA: 131.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
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 (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone (CID 71456966) is (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CCN(CC(C)C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?

The InChIKey is WGTHEIXUFRAKFQ-FAQZDJIUSA-N. The full InChI is InChI=1S/C32H47N5O5/c1-6-24(38)12-8-7-9-15-27-31(41)35-28(18-23-19-33-26-14-11-10-13-25(23)26)32(42)37(20-21(2)3)17-16-29(39)36(5)22(4)30(40)34-27/h10-11,13-14,19,21-22,27-28,33H,6-9,12,15-18,20H2,1-5H3,(H,34,40)(H,35,41)/t22-,27-,28-/m0/s1.

What are the key properties of (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone?

(3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 581.76 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 71456966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).