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

C30H31ClFN3O3 — CID 153418892

IUPAC(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C30H31ClFN3O3/c1-3-35-17-9-16-30(35,2)29(38)34-25-15-14-21(31)18-23(25)28(20-10-5-4-6-11-20)33-26(19-27(36)37)22-12-7-8-13-24(22)32/h4-8,10-15,18,26H,3,9,16-17,19H2,1-2H3,(H,34,38)(H,36,37)/b33-28+/t26-,30+/m0/s1
InChIKeyKGQFVCFJVUECAO-WHIMOHTASA-N
MW536.05 g/mol
LogP6.35
Rot. Bonds9

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

(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 153418892) has the molecular formula C30H31ClFN3O3 and a molecular weight of 536.05 g/mol. Its IUPAC name is (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID153418892
Molecular FormulaC30H31ClFN3O3
Molecular Weight536.05 g/mol
Exact Mass535.20
IUPAC Name(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C30H31ClFN3O3/c1-3-35-17-9-16-30(35,2)29(38)34-25-15-14-21(31)18-23(25)28(20-10-5-4-6-11-20)33-26(19-27(36)37)22-12-7-8-13-24(22)32/h4-8,10-15,18,26H,3,9,16-17,19H2,1-2H3,(H,34,38)(H,36,37)/b33-28+/t26-,30+/m0/s1
InChIKeyKGQFVCFJVUECAO-WHIMOHTASA-N
XLogP6.35
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(2-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid (CID 153418892) is (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)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-(2-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1ccccc1F)c1ccccc1.
What is the InChIKey of (3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is KGQFVCFJVUECAO-WHIMOHTASA-N. The full InChI is InChI=1S/C30H31ClFN3O3/c1-3-35-17-9-16-30(35,2)29(38)34-25-15-14-21(31)18-23(25)28(20-10-5-4-6-11-20)33-26(19-27(36)37)22-12-7-8-13-24(22)32/h4-8,10-15,18,26H,3,9,16-17,19H2,1-2H3,(H,34,38)(H,36,37)/b33-28+/t26-,30+/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-(2-fluorophenyl)propanoic acid?
(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 536.05 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 153418892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).