(2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid

C36H35N3O7 — CID 155639771

About (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid

(2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 155639771) has the molecular formula C36H35N3O7 and a molecular weight of 621.69 g/mol. Its IUPAC name is (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid
• PubChem CID: 155639771
• Molecular Formula: C36H35N3O7
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.25
• IUPAC Name: (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid
• SMILES: COC1Oc2ccc([C@@H](O)[C@H](/N=C(\c3ccccc3)c3ccccc3NC(=O)C3CCCN3Cc3ccccc3)C(=O)O)cc2O1
• InChI: InChI=1S/C36H35N3O7/c1-44-36-45-29-19-18-25(21-30(29)46-36)33(40)32(35(42)43)38-31(24-13-6-3-7-14-24)26-15-8-9-16-27(26)37-34(41)28-17-10-20-39(28)22-23-11-4-2-5-12-23/h2-9,11-16,18-19,21,28,32-33,36,40H,10,17,20,22H2,1H3,(H,37,41)(H,42,43)/b38-31+/t28?,32-,33+,36?/m0/s1
• InChIKey: DQUWAPWBQFBINM-CIKBSRQPSA-N
• XLogP: 5.02
• TPSA: 129.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

The IUPAC name of (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid (CID 155639771) is (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid.

What is the SMILES notation for (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

The canonical SMILES for (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid is COC1Oc2ccc([C@@H](O)[C@H](/N=C(\c3ccccc3)c3ccccc3NC(=O)C3CCCN3Cc3ccccc3)C(=O)O)cc2O1.

What is the InChIKey of (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

The InChIKey is DQUWAPWBQFBINM-CIKBSRQPSA-N. The full InChI is InChI=1S/C36H35N3O7/c1-44-36-45-29-19-18-25(21-30(29)46-36)33(40)32(35(42)43)38-31(24-13-6-3-7-14-24)26-15-8-9-16-27(26)37-34(41)28-17-10-20-39(28)22-23-11-4-2-5-12-23/h2-9,11-16,18-19,21,28,32-33,36,40H,10,17,20,22H2,1H3,(H,37,41)(H,42,43)/b38-31+/t28?,32-,33+,36?/m0/s1.

What are the key properties of (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid?

(2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 621.69 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[[2-[(1-benzylpyrrolidine-2-carbonyl)amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(2-methoxy-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 155639771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).