tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate

C29H38F2N4O3 — CID 157137598

IUPACtert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)Cc1ccc(-n2ccnc2)c(CNC[C@@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38F2N4O3/c1-19(2)10-20-6-7-26(35-9-8-32-18-35)22(11-20)16-33-17-27(36)25(34-28(37)38-29(3,4)5)14-21-12-23(30)15-24(31)13-21/h6-9,11-13,15,18-19,25,27,33,36H,10,14,16-17H2,1-5H3,(H,34,37)/t25?,27-/m1/s1
InChIKeyAJUPAJAWECNSOP-ZCJYOONXSA-N
MW528.64 g/mol
LogP4.94
Rot. Bonds11

About tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate

tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate (PubChem CID 157137598) has the molecular formula C29H38F2N4O3 and a molecular weight of 528.64 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
PubChem CID157137598
Molecular FormulaC29H38F2N4O3
Molecular Weight528.64 g/mol
Exact Mass528.29
IUPAC Nametert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate
SMILESCC(C)Cc1ccc(-n2ccnc2)c(CNC[C@@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38F2N4O3/c1-19(2)10-20-6-7-26(35-9-8-32-18-35)22(11-20)16-33-17-27(36)25(34-28(37)38-29(3,4)5)14-21-12-23(30)15-24(31)13-21/h6-9,11-13,15,18-19,25,27,33,36H,10,14,16-17H2,1-5H3,(H,34,37)/t25?,27-/m1/s1
InChIKeyAJUPAJAWECNSOP-ZCJYOONXSA-N
XLogP4.94
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate 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 N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(4-methylpiperazin-1-yl)-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]acetamide
CID 68538544
tert-butyl N-[(2S,3R)-4-[(3,4-dibromophenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58909285
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662289
1-[[5-(2,2-dimethylpropyl)-2-imidazol-1-ylphenyl]methylamino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
CID 143107481
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]butan-2-yl]carbamate
CID 21087183
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-methylcarbamic acid
CID 68608164
tert-butyl N-[(2R,3R)-3-hydroxy-4-imidazol-1-yl-1-phenylbutan-2-yl]carbamate
CID 66703721
N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-pyrrol-1-ylphenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11684462
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]carbamate;N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;1-imidazol-1-ylethanone
CID 161259521
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
tert-butyl N-[1-[(2-imidazol-1-yl-5-methylbenzoyl)amino]-3-methylbutan-2-yl]carbamate
CID 86956646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate (CID 157137598) is tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate is CC(C)Cc1ccc(-n2ccnc2)c(CNC[C@@H](O)C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate?
The InChIKey is AJUPAJAWECNSOP-ZCJYOONXSA-N. The full InChI is InChI=1S/C29H38F2N4O3/c1-19(2)10-20-6-7-26(35-9-8-32-18-35)22(11-20)16-33-17-27(36)25(34-28(37)38-29(3,4)5)14-21-12-23(30)15-24(31)13-21/h6-9,11-13,15,18-19,25,27,33,36H,10,14,16-17H2,1-5H3,(H,34,37)/t25?,27-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate?
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate has a molecular weight of 528.64 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-imidazol-1-yl-5-(2-methylpropyl)phenyl]methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 157137598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).