4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

C36H52Cl2N4O6 — CID 174023579

About 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid

4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (PubChem CID 174023579) has the molecular formula C36H52Cl2N4O6 and a molecular weight of 707.74 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• PubChem CID: 174023579
• Molecular Formula: C36H52Cl2N4O6
• Molecular Weight: 707.74 g/mol
• Exact Mass: 706.33
• IUPAC Name: 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
• SMILES: CCC(Cl)[C@@H](C)N(C[C@]1(C)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1ccccc1Cl)C(C)[C@H](NC)C(=O)O
• InChI: InChI=1S/C36H52Cl2N4O6/c1-10-24(37)20(2)42(21(3)30(39-8)34(46)47)19-36(7)28(18-35(4,5)6)41-31(29(36)23-13-11-12-14-25(23)38)32(43)40-26-16-15-22(33(44)45)17-27(26)48-9/h11-17,20-21,24,28-31,39,41H,10,18-19H2,1-9H3,(H,40,43)(H,44,45)(H,46,47)/t20-,21?,24?,28+,29+,30+,31-,36-/m1/s1
• InChIKey: DQXNTTQUAPVEQR-ZBMTXLEHSA-N
• XLogP: 6.32
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.74
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The IUPAC name of 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid (CID 174023579) is 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is CCC(Cl)[C@@H](C)N(C[C@]1(C)[C@H](CC(C)(C)C)N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2OC)[C@@H]1c1ccccc1Cl)C(C)[C@H](NC)C(=O)O.

What is the InChIKey of 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

The InChIKey is DQXNTTQUAPVEQR-ZBMTXLEHSA-N. The full InChI is InChI=1S/C36H52Cl2N4O6/c1-10-24(37)20(2)42(21(3)30(39-8)34(46)47)19-36(7)28(18-35(4,5)6)41-31(29(36)23-13-11-12-14-25(23)38)32(43)40-26-16-15-22(33(44)45)17-27(26)48-9/h11-17,20-21,24,28-31,39,41H,10,18-19H2,1-9H3,(H,40,43)(H,44,45)(H,46,47)/t20-,21?,24?,28+,29+,30+,31-,36-/m1/s1.

What are the key properties of 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid?

4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid has a molecular weight of 707.74 g/mol, XLogP of 6.32, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,3S,4R,5S)-4-[[[(1S)-1-carboxy-1-(methylamino)propan-2-yl]-[(2R)-3-chloropentan-2-yl]amino]methyl]-3-(2-chlorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 174023579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).