tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate

C28H41N3O7S — CID 70308238

IUPACtert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H41N3O7S/c1-20(2)18-31(39(34,35)23-15-13-22(36-6)14-16-23)19-25(30-27(33)38-28(3,4)5)24(29-26(32)37-7)17-21-11-9-8-10-12-21/h8-16,20,24-25H,17-19H2,1-7H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
InChIKeySNGINYLYJPWFBA-LOSJGSFVSA-N
MW563.72 g/mol
LogP4.20
Rot. Bonds12

About tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate (PubChem CID 70308238) has the molecular formula C28H41N3O7S and a molecular weight of 563.72 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
PubChem CID70308238
Molecular FormulaC28H41N3O7S
Molecular Weight563.72 g/mol
Exact Mass563.27
IUPAC Nametert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H41N3O7S/c1-20(2)18-31(39(34,35)23-15-13-22(36-6)14-16-23)19-25(30-27(33)38-28(3,4)5)24(29-26(32)37-7)17-21-11-9-8-10-12-21/h8-16,20,24-25H,17-19H2,1-7H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1
InChIKeySNGINYLYJPWFBA-LOSJGSFVSA-N
XLogP4.20
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
tert-butyl N-[(3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 23651686
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
tert-butyl N-[(2S,3R)-3-amino-4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 70940757
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
(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,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(E)-2-methylpropylideneamino]amino]-1-phenylbutan-2-yl]carbamate
CID 59787871
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
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)-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)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
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-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate (CID 70308238) is tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate?
The InChIKey is SNGINYLYJPWFBA-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H41N3O7S/c1-20(2)18-31(39(34,35)23-15-13-22(36-6)14-16-23)19-25(30-27(33)38-28(3,4)5)24(29-26(32)37-7)17-21-11-9-8-10-12-21/h8-16,20,24-25H,17-19H2,1-7H3,(H,29,32)(H,30,33)/t24-,25+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate has a molecular weight of 563.72 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 70308238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).