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

C31H31ClF3N3O3 — CID 153418950

IUPAC(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C31H31ClF3N3O3/c1-3-38-13-7-12-31(38,2)30(41)37-27-11-10-21(32)16-23(27)29(19-8-5-4-6-9-19)36-22(17-28(39)40)14-20-15-25(34)26(35)18-24(20)33/h4-6,8-11,15-16,18,22H,3,7,12-14,17H2,1-2H3,(H,37,41)(H,39,40)/b36-29+/t22-,31-/m1/s1
InChIKeyNCKUVGCZMYSILE-FLJIPTESSA-N
MW586.05 g/mol
LogP6.49
Rot. Bonds10

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

(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 153418950) has the molecular formula C31H31ClF3N3O3 and a molecular weight of 586.05 g/mol. Its IUPAC name is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID153418950
Molecular FormulaC31H31ClF3N3O3
Molecular Weight586.05 g/mol
Exact Mass585.20
IUPAC Name(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESCCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C31H31ClF3N3O3/c1-3-38-13-7-12-31(38,2)30(41)37-27-11-10-21(32)16-23(27)29(19-8-5-4-6-9-19)36-22(17-28(39)40)14-20-15-25(34)26(35)18-24(20)33/h4-6,8-11,15-16,18,22H,3,7,12-14,17H2,1-2H3,(H,37,41)(H,39,40)/b36-29+/t22-,31-/m1/s1
InChIKeyNCKUVGCZMYSILE-FLJIPTESSA-N
XLogP6.49
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.05
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid with MolForge

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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-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid (CID 153418950) is (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)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-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid is CCN1CCC[C@]1(C)C(=O)Nc1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)Cc1cc(F)c(F)cc1F)c1ccccc1.
What is the InChIKey of (3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is NCKUVGCZMYSILE-FLJIPTESSA-N. The full InChI is InChI=1S/C31H31ClF3N3O3/c1-3-38-13-7-12-31(38,2)30(41)37-27-11-10-21(32)16-23(27)29(19-8-5-4-6-9-19)36-22(17-28(39)40)14-20-15-25(34)26(35)18-24(20)33/h4-6,8-11,15-16,18,22H,3,7,12-14,17H2,1-2H3,(H,37,41)(H,39,40)/b36-29+/t22-,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-(2,4,5-trifluorophenyl)butanoic acid?
(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 586.05 g/mol, XLogP of 6.49, 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-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 153418950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).