N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

C27H33N5O5 — CID 73130665

About N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (PubChem CID 73130665) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
• PubChem CID: 73130665
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc(NC(=O)NC2CCN(C(=O)C=C(C)C)C2C(=O)NC(Cc2ccccc2)C(N)=O)c1
• InChI: InChI=1S/C27H33N5O5/c1-17(2)14-23(33)32-13-12-21(31-27(36)29-19-10-7-11-20(16-19)37-3)24(32)26(35)30-22(25(28)34)15-18-8-5-4-6-9-18/h4-11,14,16,21-22,24H,12-13,15H2,1-3H3,(H2,28,34)(H,30,35)(H2,29,31,36)
• InChIKey: HDUZLFWCHVZTTN-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 142.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide (CID 73130665) is N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is COc1cccc(NC(=O)NC2CCN(C(=O)C=C(C)C)C2C(=O)NC(Cc2ccccc2)C(N)=O)c1.

What is the InChIKey of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

The InChIKey is HDUZLFWCHVZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17(2)14-23(33)32-13-12-21(31-27(36)29-19-10-7-11-20(16-19)37-3)24(32)26(35)30-22(25(28)34)15-18-8-5-4-6-9-18/h4-11,14,16,21-22,24H,12-13,15H2,1-3H3,(H2,28,34)(H,30,35)(H2,29,31,36).

What are the key properties of N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide?

N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-[(3-methoxyphenyl)carbamoylamino]-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 73130665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).