tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C33H43F3N4O5 — CID 166799464

IUPACtert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)N(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C(=O)NC1CCCCC1)C1C=CC=NC1
InChIInChI=1S/C33H43F3N4O5/c1-31(2,3)45-30(44)39-20-25(41)18-26(39)29(43)40(24-13-11-22(12-14-24)32(15-16-32)33(34,35)36)27(21-8-7-17-37-19-21)28(42)38-23-9-5-4-6-10-23/h7-8,11-14,17,21,23,25-27,41H,4-6,9-10,15-16,18-20H2,1-3H3,(H,38,42)/t21?,25-,26-,27?/m1/s1
InChIKeyRXIYXAWATNNZAJ-BBAXUNALSA-N
MW632.72 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 166799464) has the molecular formula C33H43F3N4O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID166799464
Molecular FormulaC33H43F3N4O5
Molecular Weight632.72 g/mol
Exact Mass632.32
IUPAC Nametert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)N(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C(=O)NC1CCCCC1)C1C=CC=NC1
InChIInChI=1S/C33H43F3N4O5/c1-31(2,3)45-30(44)39-20-25(41)18-26(39)29(43)40(24-13-11-22(12-14-24)32(15-16-32)33(34,35)36)27(21-8-7-17-37-19-21)28(42)38-23-9-5-4-6-10-23/h7-8,11-14,17,21,23,25-27,41H,4-6,9-10,15-16,18-20H2,1-3H3,(H,38,42)/t21?,25-,26-,27?/m1/s1
InChIKeyRXIYXAWATNNZAJ-BBAXUNALSA-N
XLogP5.06
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-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

tert-butyl (2R,4R)-2-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-(2H-triazol-4-yl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 166040864
tert-butyl 2-[(4-tert-butylphenyl)-[1-(5-chloro-3-pyridinyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;N-methylcyclohexanamine
CID 156893531
tert-butyl (4S)-2-[(4-fluorophenyl)-methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169073264
(2R)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]pyrrolidine-2-carboxamide
CID 156894727
tert-butyl (2S,4R)-2-[(2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41373933
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-isoquinolin-4-yl-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166040428
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68990901
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894480
tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156894572
tert-butyl (3S)-3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156893892
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894421
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 166799464) is tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)N(c1ccc(C2(C(F)(F)F)CC2)cc1)C(C(=O)NC1CCCCC1)C1C=CC=NC1.
What is the InChIKey of tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is RXIYXAWATNNZAJ-BBAXUNALSA-N. The full InChI is InChI=1S/C33H43F3N4O5/c1-31(2,3)45-30(44)39-20-25(41)18-26(39)29(43)40(24-13-11-22(12-14-24)32(15-16-32)33(34,35)36)27(21-8-7-17-37-19-21)28(42)38-23-9-5-4-6-10-23/h7-8,11-14,17,21,23,25-27,41H,4-6,9-10,15-16,18-20H2,1-3H3,(H,38,42)/t21?,25-,26-,27?/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 632.72 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[[2-(cyclohexylamino)-1-(2,3-dihydropyridin-3-yl)-2-oxoethyl]-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 166799464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).