tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C29H41N3O5S — CID 20706750

IUPACtert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC(C)(C)CCC#N)cc1
InChIInChI=1S/C29H41N3O5S/c1-22-13-15-24(16-14-22)38(35,36)32(21-29(5,6)17-10-18-30)20-26(33)25(19-23-11-8-7-9-12-23)31-27(34)37-28(2,3)4/h7-9,11-16,25-26,33H,10,17,19-21H2,1-6H3,(H,31,34)
InChIKeyHKWUBHLXSHDQOT-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.81
Rot. Bonds12

About tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 20706750) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID20706750
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Nametert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC(C)(C)CCC#N)cc1
InChIInChI=1S/C29H41N3O5S/c1-22-13-15-24(16-14-22)38(35,36)32(21-29(5,6)17-10-18-30)20-26(33)25(19-23-11-8-7-9-12-23)31-27(34)37-28(2,3)4/h7-9,11-16,25-26,33H,10,17,19-21H2,1-6H3,(H,31,34)
InChIKeyHKWUBHLXSHDQOT-UHFFFAOYSA-N
XLogP4.81
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093397
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706529
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-hydroxy-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092115
tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 159834241
tert-butyl N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-(6-chloro-2,2-dimethylhexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092321
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356731
tert-butyl N-[(2S)-3-hydroxy-4-[2-methoxyethyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 58492224
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 20706750) is tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)CC(C)(C)CCC#N)cc1.
What is the InChIKey of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is HKWUBHLXSHDQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-22-13-15-24(16-14-22)38(35,36)32(21-29(5,6)17-10-18-30)20-26(33)25(19-23-11-8-7-9-12-23)31-27(34)37-28(2,3)4/h7-9,11-16,25-26,33H,10,17,19-21H2,1-6H3,(H,31,34).
What are the key properties of tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 543.73 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 20706750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).