5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid

C28H29N3O7 — CID 3716419

About 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid

5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (PubChem CID 3716419) has the molecular formula C28H29N3O7 and a molecular weight of 519.55 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
• PubChem CID: 3716419
• Molecular Formula: C28H29N3O7
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
• SMILES: Cc1oc2cc3oc(=O)c(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c3cc2c1-c1ccccc1
• InChI: InChI=1S/C28H29N3O7/c1-15-18(10-11-24(32)31-21(26(33)34)9-6-12-30-28(29)36)27(35)38-22-14-23-20(13-19(15)22)25(16(2)37-23)17-7-4-3-5-8-17/h3-5,7-8,13-14,21H,6,9-12H2,1-2H3,(H,31,32)(H,33,34)(H3,29,30,36)
• InChIKey: FCAKWBWRDKWMAT-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 164.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?

The IUPAC name of 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid (CID 3716419) is 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid.

What is the SMILES notation for 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?

The canonical SMILES for 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is Cc1oc2cc3oc(=O)c(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c3cc2c1-c1ccccc1.

What is the InChIKey of 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?

The InChIKey is FCAKWBWRDKWMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O7/c1-15-18(10-11-24(32)31-21(26(33)34)9-6-12-30-28(29)36)27(35)38-22-14-23-20(13-19(15)22)25(16(2)37-23)17-7-4-3-5-8-17/h3-5,7-8,13-14,21H,6,9-12H2,1-2H3,(H,31,32)(H,33,34)(H3,29,30,36).

What are the key properties of 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid?

5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid has a molecular weight of 519.55 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 3716419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).