(2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid

C37H33Cl2N3O3 — CID 160651560

About (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid

(2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid (PubChem CID 160651560) has the molecular formula C37H33Cl2N3O3 and a molecular weight of 638.60 g/mol. Its IUPAC name is (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid
• PubChem CID: 160651560
• Molecular Formula: C37H33Cl2N3O3
• Molecular Weight: 638.60 g/mol
• Exact Mass: 637.19
• IUPAC Name: (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid
• SMILES: O=C(O)[C@H](CC1=CCc2ccc(Cl)c(Cl)c21)/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1
• InChI: InChI=1S/C37H33Cl2N3O3/c38-29-20-19-25-17-18-27(33(25)34(29)39)22-31(37(44)45)40-35(26-12-5-2-6-13-26)28-14-7-8-15-30(28)41-36(43)32-16-9-21-42(32)23-24-10-3-1-4-11-24/h1-8,10-15,18-20,31-32H,9,16-17,21-23H2,(H,41,43)(H,44,45)/b40-35+/t31-,32-/m0/s1
• InChIKey: DQFVNXHJWBJTFO-SVAQKEKHSA-N
• XLogP: 7.92
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.60
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid?

The IUPAC name of (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid (CID 160651560) is (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid is O=C(O)[C@H](CC1=CCc2ccc(Cl)c(Cl)c21)/N=C(\c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1.

What is the InChIKey of (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid?

The InChIKey is DQFVNXHJWBJTFO-SVAQKEKHSA-N. The full InChI is InChI=1S/C37H33Cl2N3O3/c38-29-20-19-25-17-18-27(33(25)34(29)39)22-31(37(44)45)40-35(26-12-5-2-6-13-26)28-14-7-8-15-30(28)41-36(43)32-16-9-21-42(32)23-24-10-3-1-4-11-24/h1-8,10-15,18-20,31-32H,9,16-17,21-23H2,(H,41,43)(H,44,45)/b40-35+/t31-,32-/m0/s1.

What are the key properties of (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid?

(2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid has a molecular weight of 638.60 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(6,7-dichloro-3H-inden-1-yl)propanoic acid is sourced from PubChem (CID 160651560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).