(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid

C35H36ClN3O3 — CID 153418966

About (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid

(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid (PubChem CID 153418966) has the molecular formula C35H36ClN3O3 and a molecular weight of 582.14 g/mol. Its IUPAC name is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid
• PubChem CID: 153418966
• Molecular Formula: C35H36ClN3O3
• Molecular Weight: 582.14 g/mol
• Exact Mass: 581.24
• IUPAC Name: (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid
• SMILES: CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc2ccccc12)c1ccccc1
• InChI: InChI=1S/C35H36ClN3O3/c1-3-39-20-10-19-35(39,2)34(42)38-31-18-17-27(36)22-30(31)33(25-12-5-4-6-13-25)37-28(23-32(40)41)21-26-15-9-14-24-11-7-8-16-29(24)26/h4-9,11-18,22,28H,3,10,19-21,23H2,1-2H3,(H,38,42)(H,40,41)/b37-33+/t28-,35-/m1/s1
• InChIKey: YUYRFJRDVHJJBZ-CVBVKGKJSA-N
• XLogP: 7.23
• TPSA: 82.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.14
LogP ≤ 5	7.23
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 (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid?

The IUPAC name of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid (CID 153418966) is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid.

What is the SMILES notation for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid?

The canonical SMILES for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cccc2ccccc12)c1ccccc1.

What is the InChIKey of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid?

The InChIKey is YUYRFJRDVHJJBZ-CVBVKGKJSA-N. The full InChI is InChI=1S/C35H36ClN3O3/c1-3-39-20-10-19-35(39,2)34(42)38-31-18-17-27(36)22-30(31)33(25-12-5-4-6-13-25)37-28(23-32(40)41)21-26-15-9-14-24-11-7-8-16-29(24)26/h4-9,11-18,22,28H,3,10,19-21,23H2,1-2H3,(H,38,42)(H,40,41)/b37-33+/t28-,35-/m1/s1.

What are the key properties of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid?

(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid has a molecular weight of 582.14 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid is sourced from PubChem (CID 153418966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).