N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide

C33H38N6O8 — CID 23592974

About N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide (PubChem CID 23592974) has the molecular formula C33H38N6O8 and a molecular weight of 646.70 g/mol. Its IUPAC name is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide
• PubChem CID: 23592974
• Molecular Formula: C33H38N6O8
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.28
• IUPAC Name: N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide
• SMILES: COc1ccc2cc(C(=O)NCCCCCC(=O)NC(CCC(N)=O)C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)c(=O)oc2c1
• InChI: InChI=1S/C33H38N6O8/c1-46-21-11-10-19-15-23(33(45)47-27(19)17-21)31(43)36-14-6-2-3-9-29(41)38-25(12-13-28(34)40)32(44)39-26(30(35)42)16-20-18-37-24-8-5-4-7-22(20)24/h4-5,7-8,10-11,15,17-18,25-26,37H,2-3,6,9,12-14,16H2,1H3,(H2,34,40)(H2,35,42)(H,36,43)(H,38,41)(H,39,44)
• InChIKey: CCRLJOZFSMZMBT-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 228.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide?

The IUPAC name of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide (CID 23592974) is N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide.

What is the SMILES notation for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide?

The canonical SMILES for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide is COc1ccc2cc(C(=O)NCCCCCC(=O)NC(CCC(N)=O)C(=O)NC(Cc3c[nH]c4ccccc34)C(N)=O)c(=O)oc2c1.

What is the InChIKey of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide?

The InChIKey is CCRLJOZFSMZMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O8/c1-46-21-11-10-19-15-23(33(45)47-27(19)17-21)31(43)36-14-6-2-3-9-29(41)38-25(12-13-28(34)40)32(44)39-26(30(35)42)16-20-18-37-24-8-5-4-7-22(20)24/h4-5,7-8,10-11,15,17-18,25-26,37H,2-3,6,9,12-14,16H2,1H3,(H2,34,40)(H2,35,42)(H,36,43)(H,38,41)(H,39,44).

What are the key properties of N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide?

N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide has a molecular weight of 646.70 g/mol, XLogP of 1.54, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[6-[(7-methoxy-2-oxochromene-3-carbonyl)amino]hexanoylamino]pentanediamide is sourced from PubChem (CID 23592974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).