tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate

C26H37F2N3O3S — CID 58902113

IUPACtert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)Cc1csc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37F2N3O3S/c1-24(2,3)13-19-15-35-22(30-19)26(7-8-26)29-14-21(32)20(31-23(33)34-25(4,5)6)11-16-9-17(27)12-18(28)10-16/h9-10,12,15,20-21,29,32H,7-8,11,13-14H2,1-6H3,(H,31,33)
InChIKeyONHPIQBFKDGPKA-UHFFFAOYSA-N
MW509.66 g/mol
LogP5.09
Rot. Bonds9

About tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate (PubChem CID 58902113) has the molecular formula C26H37F2N3O3S and a molecular weight of 509.66 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
PubChem CID58902113
Molecular FormulaC26H37F2N3O3S
Molecular Weight509.66 g/mol
Exact Mass509.25
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)Cc1csc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C26H37F2N3O3S/c1-24(2,3)13-19-15-35-22(30-19)26(7-8-26)29-14-21(32)20(31-23(33)34-25(4,5)6)11-16-9-17(27)12-18(28)10-16/h9-10,12,15,20-21,29,32H,7-8,11,13-14H2,1-6H3,(H,31,33)
InChIKeyONHPIQBFKDGPKA-UHFFFAOYSA-N
XLogP5.09
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R,3R)-1-(3,5-difluorophenyl)-4-[[1-(5-ethylthiophen-3-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 58591395
tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 160967111
N-[(3R)-1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-2-pyridinyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 70884068
3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 158686958
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
N-[(2S,3R)-4-[[1-[3-bromo-5-(2,2-dimethylpropyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68538296
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-4-methyl-2,3-dihydrochromen-4-yl)amino]butan-2-yl]carbamate
CID 86601304
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
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
N-[4-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75967879
tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 68978869

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate (CID 58902113) is tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate is CC(C)(C)Cc1csc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
The InChIKey is ONHPIQBFKDGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N3O3S/c1-24(2,3)13-19-15-35-22(30-19)26(7-8-26)29-14-21(32)20(31-23(33)34-25(4,5)6)11-16-9-17(27)12-18(28)10-16/h9-10,12,15,20-21,29,32H,7-8,11,13-14H2,1-6H3,(H,31,33).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 509.66 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 58902113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).