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

C31H33ClFN3O3 — CID 153419012

IUPAC(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C31H33ClFN3O3/c1-3-36-17-9-16-31(36,2)30(39)35-27-15-14-23(32)19-25(27)29(21-10-5-4-6-11-21)34-24(20-28(37)38)18-22-12-7-8-13-26(22)33/h4-8,10-15,19,24H,3,9,16-18,20H2,1-2H3,(H,35,39)(H,37,38)/b34-29+/t24-,31-/m1/s1
InChIKeyXPVOFQVZODKART-QTMPHKRESA-N
MW550.07 g/mol
LogP6.22
Rot. Bonds10

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

(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid (PubChem CID 153419012) has the molecular formula C31H33ClFN3O3 and a molecular weight of 550.07 g/mol. Its IUPAC name is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid
PubChem CID153419012
Molecular FormulaC31H33ClFN3O3
Molecular Weight550.07 g/mol
Exact Mass549.22
IUPAC Name(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C31H33ClFN3O3/c1-3-36-17-9-16-31(36,2)30(39)35-27-15-14-23(32)19-25(27)29(21-10-5-4-6-11-21)34-24(20-28(37)38)18-22-12-7-8-13-26(22)33/h4-8,10-15,19,24H,3,9,16-18,20H2,1-2H3,(H,35,39)(H,37,38)/b34-29+/t24-,31-/m1/s1
InChIKeyXPVOFQVZODKART-QTMPHKRESA-N
XLogP6.22
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 56.22
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 (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid?
The IUPAC name of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid (CID 153419012) is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid.
What is the SMILES notation for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid?
The canonical SMILES for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1ccccc1F)c1ccccc1.
What is the InChIKey of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid?
The InChIKey is XPVOFQVZODKART-QTMPHKRESA-N. The full InChI is InChI=1S/C31H33ClFN3O3/c1-3-36-17-9-16-31(36,2)30(39)35-27-15-14-23(32)19-25(27)29(21-10-5-4-6-11-21)34-24(20-28(37)38)18-22-12-7-8-13-26(22)33/h4-8,10-15,19,24H,3,9,16-18,20H2,1-2H3,(H,35,39)(H,37,38)/b34-29+/t24-,31-/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-(2-fluorophenyl)butanoic acid?
(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2-fluorophenyl)butanoic acid has a molecular weight of 550.07 g/mol, XLogP of 6.22, 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-(2-fluorophenyl)butanoic acid is sourced from PubChem (CID 153419012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).