ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate

C37H48F2N2O4 — CID 140859267

IUPACethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C34CC(C3)C4)ccc2OC)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C37H48F2N2O4/c1-6-45-34(43)32-29(35(2,3)4)30(40-22-26-17-27(14-15-28(26)44-5)36-18-23(19-36)20-36)31(24-11-8-7-9-12-24)41(32)33(42)25-13-10-16-37(38,39)21-25/h7-9,11-12,14-15,17,23,25,29-32,40H,6,10,13,16,18-22H2,1-5H3/t23?,25-,29+,30+,31+,32+,36?/m1/s1
InChIKeyARQWDFXBGRIJRE-WCWQFUPSSA-N
MW622.80 g/mol
LogP7.21
Rot. Bonds9

About ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 140859267) has the molecular formula C37H48F2N2O4 and a molecular weight of 622.80 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID140859267
Molecular FormulaC37H48F2N2O4
Molecular Weight622.80 g/mol
Exact Mass622.36
IUPAC Nameethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C34CC(C3)C4)ccc2OC)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C37H48F2N2O4/c1-6-45-34(43)32-29(35(2,3)4)30(40-22-26-17-27(14-15-28(26)44-5)36-18-23(19-36)20-36)31(24-11-8-7-9-12-24)41(32)33(42)25-13-10-16-37(38,39)21-25/h7-9,11-12,14-15,17,23,25,29-32,40H,6,10,13,16,18-22H2,1-5H3/t23?,25-,29+,30+,31+,32+,36?/m1/s1
InChIKeyARQWDFXBGRIJRE-WCWQFUPSSA-N
XLogP7.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532573
tert-butyl (2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylate
CID 140859312
tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 140858250
(2S,3S,4S,5S)-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-4-[(2-methoxy-5-trimethylsilyl-3-pyridinyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140859371
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-4-methoxypyrimidin-5-yl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 153327647
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859006
ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylate
CID 140858720
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
(2S,3S,4S,5S)-3-tert-butyl-4-[(6-tert-butyl-2-chloro-3-pyridinyl)methylamino]-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857979
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2,3-dihydro-1-benzofuran-2-carbonyl)-5-phenylpyrrolidine-2-carboxylate
CID 140858399

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate (CID 140859267) is ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(C)(C)C)[C@H](NCc2cc(C34CC(C3)C4)ccc2OC)[C@H](c2ccccc2)N1C(=O)[C@@H]1CCCC(F)(F)C1.
What is the InChIKey of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is ARQWDFXBGRIJRE-WCWQFUPSSA-N. The full InChI is InChI=1S/C37H48F2N2O4/c1-6-45-34(43)32-29(35(2,3)4)30(40-22-26-17-27(14-15-28(26)44-5)36-18-23(19-36)20-36)31(24-11-8-7-9-12-24)41(32)33(42)25-13-10-16-37(38,39)21-25/h7-9,11-12,14-15,17,23,25,29-32,40H,6,10,13,16,18-22H2,1-5H3/t23?,25-,29+,30+,31+,32+,36?/m1/s1.
What are the key properties of ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 622.80 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-[(1R)-3,3-difluorocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 140859267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).