(2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C31H35ClN4O5 — CID 142194927

About (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 142194927) has the molecular formula C31H35ClN4O5 and a molecular weight of 579.10 g/mol. Its IUPAC name is (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 142194927
• Molecular Formula: C31H35ClN4O5
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.23
• IUPAC Name: (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1cccc(N)c1Cl
• InChI: InChI=1S/C31H35ClN4O5/c1-18-23(11-7-13-27(18)38)29(39)35-25(14-20-8-4-3-5-9-20)19(2)31(41)36-17-22(37)15-26(36)30(40)34-16-21-10-6-12-24(33)28(21)32/h3-13,19,22,25-26,37-38H,14-17,33H2,1-2H3,(H,34,40)(H,35,39)/t19-,22+,25-,26-/m0/s1
• InChIKey: ODCALURLFYALMQ-GDYWIIFWSA-N
• XLogP: 3.19
• TPSA: 144.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 142194927) is (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1cccc(N)c1Cl.

What is the InChIKey of (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ODCALURLFYALMQ-GDYWIIFWSA-N. The full InChI is InChI=1S/C31H35ClN4O5/c1-18-23(11-7-13-27(18)38)29(39)35-25(14-20-8-4-3-5-9-20)19(2)31(41)36-17-22(37)15-26(36)30(40)34-16-21-10-6-12-24(33)28(21)32/h3-13,19,22,25-26,37-38H,14-17,33H2,1-2H3,(H,34,40)(H,35,39)/t19-,22+,25-,26-/m0/s1.

What are the key properties of (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 3.19, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(3-amino-2-chlorophenyl)methyl]-4-hydroxy-1-[(2S,3S)-3-[(3-hydroxy-2-methylbenzoyl)amino]-2-methyl-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142194927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).