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

C49H72N6O9S — CID 159834241

IUPACtert-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
SMILESCC(CCC#N)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COc1ccc(S(=O)(=O)N(CC(C)CCC#N)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H39N3O6S.C21H33N3O3/c1-21(10-9-17-29)19-31(38(34,35)24-15-13-23(36-5)14-16-24)20-26(32)25(18-22-11-7-6-8-12-22)30-27(33)37-28(2,3)4;1-16(9-8-12-22)14-23-15-19(25)18(13-17-10-6-5-7-11-17)24-20(26)27-21(2,3)4/h6-8,11-16,21,25-26,32H,9-10,18-20H2,1-5H3,(H,30,33);5-7,10-11,16,18-19,23,25H,8-9,13-15H2,1-4H3,(H,24,26)/t21?,25-,26+;16?,18-,19+/m00/s1
InChIKeyNNVWIVMDDQEJOC-VXQAPUSQSA-N
MW921.22 g/mol
LogP7.14
Rot. Bonds23

About 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

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 (PubChem CID 159834241) has the molecular formula C49H72N6O9S and a molecular weight of 921.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159834241
Molecular FormulaC49H72N6O9S
Molecular Weight921.22 g/mol
Exact Mass920.51
IUPAC Nametert-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
SMILESCC(CCC#N)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COc1ccc(S(=O)(=O)N(CC(C)CCC#N)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H39N3O6S.C21H33N3O3/c1-21(10-9-17-29)19-31(38(34,35)24-15-13-23(36-5)14-16-24)20-26(32)25(18-22-11-7-6-8-12-22)30-27(33)37-28(2,3)4;1-16(9-8-12-22)14-23-15-19(25)18(13-17-10-6-5-7-11-17)24-20(26)27-21(2,3)4/h6-8,11-16,21,25-26,32H,9-10,18-20H2,1-5H3,(H,30,33);5-7,10-11,16,18-19,23,25H,8-9,13-15H2,1-4H3,(H,24,26)/t21?,25-,26+;16?,18-,19+/m00/s1
InChIKeyNNVWIVMDDQEJOC-VXQAPUSQSA-N
XLogP7.14
TPSA223.34 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.22
LogP ≤ 57.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 23651686
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
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-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
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
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
methyl (2R)-2-[[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]propanoate
CID 25094529
tert-butyl N-[(2S)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093397
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC#N)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.COc1ccc(S(=O)(=O)N(CC(C)CCC#N)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is NNVWIVMDDQEJOC-VXQAPUSQSA-N. The full InChI is InChI=1S/C28H39N3O6S.C21H33N3O3/c1-21(10-9-17-29)19-31(38(34,35)24-15-13-23(36-5)14-16-24)20-26(32)25(18-22-11-7-6-8-12-22)30-27(33)37-28(2,3)4;1-16(9-8-12-22)14-23-15-19(25)18(13-17-10-6-5-7-11-17)24-20(26)27-21(2,3)4/h6-8,11-16,21,25-26,32H,9-10,18-20H2,1-5H3,(H,30,33);5-7,10-11,16,18-19,23,25H,8-9,13-15H2,1-4H3,(H,24,26)/t21?,25-,26+;16?,18-,19+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 921.22 g/mol, XLogP of 7.14, 23 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159834241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).