2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid

C31H33Cl2F2N3O3 — CID 129059645

IUPAC2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C2OC2Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H33Cl2F2N3O3/c1-30(2,3)15-23-31(36,20-12-9-17(32)14-22(20)34)25(19-5-4-6-21(33)26(19)35)27(38-23)28-29(41-28)37-18-10-7-16(8-11-18)13-24(39)40/h4-12,14,23,25,27-29,37-38H,13,15,36H2,1-3H3,(H,39,40)/t23-,25-,27+,28?,29?,31+/m0/s1
InChIKeyMGXXGVLOKSIHPV-LHEHFCNFSA-N
MW604.53 g/mol
LogP6.45
Rot. Bonds8

About 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid

2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid (PubChem CID 129059645) has the molecular formula C31H33Cl2F2N3O3 and a molecular weight of 604.53 g/mol. Its IUPAC name is 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid
PubChem CID129059645
Molecular FormulaC31H33Cl2F2N3O3
Molecular Weight604.53 g/mol
Exact Mass603.19
IUPAC Name2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C2OC2Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H33Cl2F2N3O3/c1-30(2,3)15-23-31(36,20-12-9-17(32)14-22(20)34)25(19-5-4-6-21(33)26(19)35)27(38-23)28-29(41-28)37-18-10-7-16(8-11-18)13-24(39)40/h4-12,14,23,25,27-29,37-38H,13,15,36H2,1-3H3,(H,39,40)/t23-,25-,27+,28?,29?,31+/m0/s1
InChIKeyMGXXGVLOKSIHPV-LHEHFCNFSA-N
XLogP6.45
TPSA99.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[(2'R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]phenyl]acetic acid
CID 66625294
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-(dimethylamino)ethyl]phenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 123884660
2-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 59249266
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
CID 123891203
methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
CID 77445534
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
CID 123563538
3-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]propanoic acid
CID 147815502
ethyl 5-[[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]methoxymethylamino]-1H-indole-2-carboxylate
CID 163425793
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[5-(2-hydroxyethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
CID 70236781
4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid
CID 129059724

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid (CID 129059645) is 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid is CC(C)(C)C[C@@H]1N[C@@H](C2OC2Nc2ccc(CC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid?
The InChIKey is MGXXGVLOKSIHPV-LHEHFCNFSA-N. The full InChI is InChI=1S/C31H33Cl2F2N3O3/c1-30(2,3)15-23-31(36,20-12-9-17(32)14-22(20)34)25(19-5-4-6-21(33)26(19)35)27(38-23)28-29(41-28)37-18-10-7-16(8-11-18)13-24(39)40/h4-12,14,23,25,27-29,37-38H,13,15,36H2,1-3H3,(H,39,40)/t23-,25-,27+,28?,29?,31+/m0/s1.
What are the key properties of 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid?
2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid has a molecular weight of 604.53 g/mol, XLogP of 6.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]oxiran-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 129059645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).