(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide

C30H35N5O2 — CID 71453060

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1
InChIInChI=1S/C30H35N5O2/c31-28(32)25-15-13-24(14-16-25)21-34-29(36)27-12-7-19-35(27)30(37)26(20-23-10-5-2-6-11-23)33-18-17-22-8-3-1-4-9-22/h1-6,8-11,13-16,26-27,33H,7,12,17-21H2,(H3,31,32)(H,34,36)/t26-,27-/m0/s1
InChIKeyQOFAEGAWTHNSSP-SVBPBHIXSA-N
MW497.64 g/mol
LogP3.02
Rot. Bonds11

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 71453060) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID71453060
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1
InChIInChI=1S/C30H35N5O2/c31-28(32)25-15-13-24(14-16-25)21-34-29(36)27-12-7-19-35(27)30(37)26(20-23-10-5-2-6-11-23)33-18-17-22-8-3-1-4-9-22/h1-6,8-11,13-16,26-27,33H,7,12,17-21H2,(H3,31,32)(H,34,36)/t26-,27-/m0/s1
InChIKeyQOFAEGAWTHNSSP-SVBPBHIXSA-N
XLogP3.02
TPSA111.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide (CID 71453060) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QOFAEGAWTHNSSP-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H35N5O2/c31-28(32)25-15-13-24(14-16-25)21-34-29(36)27-12-7-19-35(27)30(37)26(20-23-10-5-2-6-11-23)33-18-17-22-8-3-1-4-9-22/h1-6,8-11,13-16,26-27,33H,7,12,17-21H2,(H3,31,32)(H,34,36)/t26-,27-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 3.02, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-phenyl-2-(2-phenylethylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71453060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).