2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

C31H37N3O8 — CID 73256098

About 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 73256098) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 73256098
• Molecular Formula: C31H37N3O8
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.26
• IUPAC Name: 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)CNC(=O)Cc1c(C)c2c(OC)cc(C)cc2oc1=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C31H37N3O8/c1-6-18(3)28(29(37)33-22(30(38)39)14-20-10-8-7-9-11-20)34-26(36)16-32-25(35)15-21-19(4)27-23(41-5)12-17(2)13-24(27)42-31(21)40/h7-13,18,22,28H,6,14-16H2,1-5H3,(H,32,35)(H,33,37)(H,34,36)(H,38,39)
• InChIKey: CQXVOXAPQCQGRM-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 164.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 73256098) is 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)CNC(=O)Cc1c(C)c2c(OC)cc(C)cc2oc1=O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is CQXVOXAPQCQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O8/c1-6-18(3)28(29(37)33-22(30(38)39)14-20-10-8-7-9-11-20)34-26(36)16-32-25(35)15-21-19(4)27-23(41-5)12-17(2)13-24(27)42-31(21)40/h7-13,18,22,28H,6,14-16H2,1-5H3,(H,32,35)(H,33,37)(H,34,36)(H,38,39).

What are the key properties of 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 579.65 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 73256098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).