(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide

C23H29N3O6 — CID 71464412

About (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 71464412) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 71464412
• Molecular Formula: C23H29N3O6
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.21
• IUPAC Name: (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(CC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(N)=O)cc(=O)oc2c1
• InChI: InChI=1S/C23H29N3O6/c1-13(2)9-17(22(24)29)25-23(30)18-5-4-8-26(18)20(27)10-14-11-21(28)32-19-12-15(31-3)6-7-16(14)19/h6-7,11-13,17-18H,4-5,8-10H2,1-3H3,(H2,24,29)(H,25,30)/t17-,18-/m0/s1
• InChIKey: FQRDIXOPNDZWBY-ROUUACIJSA-N
• XLogP: 1.35
• TPSA: 131.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide (CID 71464412) is (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide is COc1ccc2c(CC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(N)=O)cc(=O)oc2c1.

What is the InChIKey of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FQRDIXOPNDZWBY-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-13(2)9-17(22(24)29)25-23(30)18-5-4-8-26(18)20(27)10-14-11-21(28)32-19-12-15(31-3)6-7-16(14)19/h6-7,11-13,17-18H,4-5,8-10H2,1-3H3,(H2,24,29)(H,25,30)/t17-,18-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71464412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).