N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide

C27H27N5O7 — CID 10119382

About N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide

N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 10119382) has the molecular formula C27H27N5O7 and a molecular weight of 533.54 g/mol. Its IUPAC name is N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 10119382
• Molecular Formula: C27H27N5O7
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.19
• IUPAC Name: N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide
• SMILES: NC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12
• InChI: InChI=1S/C27H27N5O7/c28-22(33)13-19(31-24(35)18-9-10-23(34)30-18)26(37)32-11-3-6-20(32)25(36)29-14-7-8-16-15-4-1-2-5-17(15)27(38)39-21(16)12-14/h1-2,4-5,7-8,12,18-20H,3,6,9-11,13H2,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)
• InChIKey: PNYZWIRTYBQBTN-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 180.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 10119382) is N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide is NC(=O)CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12.

What is the InChIKey of N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is PNYZWIRTYBQBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O7/c28-22(33)13-19(31-24(35)18-9-10-23(34)30-18)26(37)32-11-3-6-20(32)25(36)29-14-7-8-16-15-4-1-2-5-17(15)27(38)39-21(16)12-14/h1-2,4-5,7-8,12,18-20H,3,6,9-11,13H2,(H2,28,33)(H,29,36)(H,30,34)(H,31,35).

What are the key properties of N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide?

N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-1,4-dioxo-1-[2-[(6-oxobenzo[c]chromen-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 10119382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).