N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C31H34ClN3O6 — CID 21042970

About N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 21042970) has the molecular formula C31H34ClN3O6 and a molecular weight of 580.08 g/mol. Its IUPAC name is N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 21042970
• Molecular Formula: C31H34ClN3O6
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.21
• IUPAC Name: N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cccc(Cl)c1CNC(=O)C1CC(O)CN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C31H34ClN3O6/c1-18-8-6-12-24(32)23(18)16-33-30(40)26-15-21(36)17-35(26)31(41)28(38)25(14-20-9-4-3-5-10-20)34-29(39)22-11-7-13-27(37)19(22)2/h3-13,21,25-26,28,36-38H,14-17H2,1-2H3,(H,33,40)(H,34,39)
• InChIKey: ZRBQJLXCEVWDHT-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 139.20 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	580.08
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 21042970) is N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1cccc(Cl)c1CNC(=O)C1CC(O)CN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZRBQJLXCEVWDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O6/c1-18-8-6-12-24(32)23(18)16-33-30(40)26-15-21(36)17-35(26)31(41)28(38)25(14-20-9-4-3-5-10-20)34-29(39)22-11-7-13-27(37)19(22)2/h3-13,21,25-26,28,36-38H,14-17H2,1-2H3,(H,33,40)(H,34,39).

What are the key properties of N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?

N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 580.08 g/mol, XLogP of 2.64, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21042970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).