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

C31H33ClFN3O3 — CID 153419000

IUPAC(2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/C[C@H](Cc1ccc(F)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C31H33ClFN3O3/c1-3-36-17-7-16-31(36,2)30(39)35-27-15-12-24(32)19-26(27)28(22-8-5-4-6-9-22)34-20-23(29(37)38)18-21-10-13-25(33)14-11-21/h4-6,8-15,19,23H,3,7,16-18,20H2,1-2H3,(H,35,39)(H,37,38)/b34-28+/t23-,31+/m0/s1
InChIKeySHUYRGOQSCELMG-JGWDROSPSA-N
MW550.07 g/mol
LogP6.07
Rot. Bonds10

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

(2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 153419000) has the molecular formula C31H33ClFN3O3 and a molecular weight of 550.07 g/mol. Its IUPAC name is (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid
PubChem CID153419000
Molecular FormulaC31H33ClFN3O3
Molecular Weight550.07 g/mol
Exact Mass549.22
IUPAC Name(2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/C[C@H](Cc1ccc(F)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C31H33ClFN3O3/c1-3-36-17-7-16-31(36,2)30(39)35-27-15-12-24(32)19-26(27)28(22-8-5-4-6-9-22)34-20-23(29(37)38)18-21-10-13-25(33)14-11-21/h4-6,8-15,19,23H,3,7,16-18,20H2,1-2H3,(H,35,39)(H,37,38)/b34-28+/t23-,31+/m0/s1
InChIKeySHUYRGOQSCELMG-JGWDROSPSA-N
XLogP6.07
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 ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid (CID 153419000) is (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/C[C@H](Cc1ccc(F)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is SHUYRGOQSCELMG-JGWDROSPSA-N. The full InChI is InChI=1S/C31H33ClFN3O3/c1-3-36-17-7-16-31(36,2)30(39)35-27-15-12-24(32)19-26(27)28(22-8-5-4-6-9-22)34-20-23(29(37)38)18-21-10-13-25(33)14-11-21/h4-6,8-15,19,23H,3,7,16-18,20H2,1-2H3,(H,35,39)(H,37,38)/b34-28+/t23-,31+/m0/s1.
What are the key properties of (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 550.07 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 153419000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).