tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

C27H37N3O6S — CID 23651686

IUPACtert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc2ccc(C#N)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O6S/c1-19(2)17-30(37(33,34)23-13-11-22(35-6)12-14-23)18-25(31)24(29-26(32)36-27(3,4)5)15-20-7-9-21(16-28)10-8-20/h7-14,19,24-25,31H,15,17-18H2,1-6H3,(H,29,32)/t24?,25-/m1/s1
InChIKeyCABFHSNHIMDUPN-WUBHUQEYSA-N
MW531.68 g/mol
LogP3.71
Rot. Bonds11

About tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 23651686) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
PubChem CID23651686
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Nametert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc2ccc(C#N)cc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O6S/c1-19(2)17-30(37(33,34)23-13-11-22(35-6)12-14-23)18-25(31)24(29-26(32)36-27(3,4)5)15-20-7-9-21(16-28)10-8-20/h7-14,19,24-25,31H,15,17-18H2,1-6H3,(H,29,32)/t24?,25-/m1/s1
InChIKeyCABFHSNHIMDUPN-WUBHUQEYSA-N
XLogP3.71
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70310753
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
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,3R)-1-[3-[3,5-bis(trifluoromethoxy)phenyl]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 122179006
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 59973781
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(E)-2-methylpropylideneamino]amino]-1-phenylbutan-2-yl]carbamate
CID 59787871
tert-butyl N-[(2S,3S)-1-[[(3R)-4-[butyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90957680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 23651686) is tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)C(Cc2ccc(C#N)cc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
The InChIKey is CABFHSNHIMDUPN-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-19(2)17-30(37(33,34)23-13-11-22(35-6)12-14-23)18-25(31)24(29-26(32)36-27(3,4)5)15-20-7-9-21(16-28)10-8-20/h7-14,19,24-25,31H,15,17-18H2,1-6H3,(H,29,32)/t24?,25-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?
tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 531.68 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 23651686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).