(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid

C31H34ClN3O4 — CID 153418958

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

(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 153418958) has the molecular formula C31H34ClN3O4 and a molecular weight of 548.08 g/mol. Its IUPAC name is (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid
• PubChem CID: 153418958
• Molecular Formula: C31H34ClN3O4
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.22
• IUPAC Name: (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid
• SMILES: CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1ccc(OC)cc1)c1ccccc1
• InChI: InChI=1S/C31H34ClN3O4/c1-4-35-18-8-17-31(35,2)30(38)34-26-16-13-23(32)19-25(26)29(22-9-6-5-7-10-22)33-27(20-28(36)37)21-11-14-24(39-3)15-12-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3,(H,34,38)(H,36,37)/b33-29+/t27-,31+/m0/s1
• InChIKey: NESHAUNHVLRVAC-IOSVQWEISA-N
• XLogP: 6.21
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid?

The IUPAC name of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid (CID 153418958) is (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid.

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

The canonical SMILES for (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1ccc(OC)cc1)c1ccccc1.

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

The InChIKey is NESHAUNHVLRVAC-IOSVQWEISA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-4-35-18-8-17-31(35,2)30(38)34-26-16-13-23(32)19-25(26)29(22-9-6-5-7-10-22)33-27(20-28(36)37)21-11-14-24(39-3)15-12-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3,(H,34,38)(H,36,37)/b33-29+/t27-,31+/m0/s1.

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

(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 548.08 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 153418958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).