(2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid

C37H38FN3O3 — CID 53354822

About (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid

(2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid (PubChem CID 53354822) has the molecular formula C37H38FN3O3 and a molecular weight of 591.73 g/mol. Its IUPAC name is (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid
• PubChem CID: 53354822
• Molecular Formula: C37H38FN3O3
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.29
• IUPAC Name: (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid
• SMILES: Cc1ccc(CN2CCC[C@H]2C(=O)Nc2ccccc2/C(=N/[C@@](C)(Cc2cccc(F)c2)C(=O)O)c2ccccc2)cc1C
• InChI: InChI=1S/C37H38FN3O3/c1-25-18-19-28(21-26(25)2)24-41-20-10-17-33(41)35(42)39-32-16-8-7-15-31(32)34(29-12-5-4-6-13-29)40-37(3,36(43)44)23-27-11-9-14-30(38)22-27/h4-9,11-16,18-19,21-22,33H,10,17,20,23-24H2,1-3H3,(H,39,42)(H,43,44)/b40-34+/t33-,37-/m0/s1
• InChIKey: LULZAECQLYRLEO-DCBZIJHNSA-N
• XLogP: 6.97
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	6.97
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-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid?

The IUPAC name of (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid (CID 53354822) is (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid.

What is the SMILES notation for (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid?

The canonical SMILES for (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid is Cc1ccc(CN2CCC[C@H]2C(=O)Nc2ccccc2/C(=N/[C@@](C)(Cc2cccc(F)c2)C(=O)O)c2ccccc2)cc1C.

What is the InChIKey of (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid?

The InChIKey is LULZAECQLYRLEO-DCBZIJHNSA-N. The full InChI is InChI=1S/C37H38FN3O3/c1-25-18-19-28(21-26(25)2)24-41-20-10-17-33(41)35(42)39-32-16-8-7-15-31(32)34(29-12-5-4-6-13-29)40-37(3,36(43)44)23-27-11-9-14-30(38)22-27/h4-9,11-16,18-19,21-22,33H,10,17,20,23-24H2,1-3H3,(H,39,42)(H,43,44)/b40-34+/t33-,37-/m0/s1.

What are the key properties of (2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid?

(2S)-2-[[[2-[[(2S)-1-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 591.73 g/mol, XLogP of 6.97, 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-[(3,4-dimethylphenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(3-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 53354822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).