(2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C31H33Cl2N3O6 — CID 71209571

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

(2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 71209571) has the molecular formula C31H33Cl2N3O6 and a molecular weight of 614.53 g/mol. Its IUPAC name is (2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 71209571
• Molecular Formula: C31H33Cl2N3O6
• Molecular Weight: 614.53 g/mol
• Exact Mass: 613.17
• IUPAC Name: (2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(Cl)cc(Cl)c1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C31H33Cl2N3O6/c1-17-11-20(32)13-24(33)23(17)15-34-30(41)26-14-21(37)16-36(26)31(42)28(39)25(12-19-7-4-3-5-8-19)35-29(40)22-9-6-10-27(38)18(22)2/h3-11,13,21,25-26,28,37-39H,12,14-16H2,1-2H3,(H,34,41)(H,35,40)/t21-,25+,26+,28+/m1/s1
• InChIKey: IZUGOYIPSHWAIV-NABNVEFZSA-N
• XLogP: 3.30
• TPSA: 139.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 71209571) is (2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1cc(Cl)cc(Cl)c1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

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

The InChIKey is IZUGOYIPSHWAIV-NABNVEFZSA-N. The full InChI is InChI=1S/C31H33Cl2N3O6/c1-17-11-20(32)13-24(33)23(17)15-34-30(41)26-14-21(37)16-36(26)31(42)28(39)25(12-19-7-4-3-5-8-19)35-29(40)22-9-6-10-27(38)18(22)2/h3-11,13,21,25-26,28,37-39H,12,14-16H2,1-2H3,(H,34,41)(H,35,40)/t21-,25+,26+,28+/m1/s1.

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

(2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 614.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2,4-dichloro-6-methylphenyl)methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71209571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).