[(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate

C35H47N3O9S2 — CID 66891375

IUPAC[(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H47N3O9S2/c1-25(2)22-38(23-33(46-26(3)39)30(20-27-14-10-8-11-15-27)36-34(40)47-35(4,5)6)49(43,44)29-18-19-32(31(21-29)37-48(7,41)42)45-24-28-16-12-9-13-17-28/h8-19,21,25,30,33,37H,20,22-24H2,1-7H3,(H,36,40)/t30-,33+/m0/s1
InChIKeyMCGGEYKHKWRZLC-BZKUTMRRSA-N
MW717.91 g/mol
LogP5.35
Rot. Bonds16

About [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate

[(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate (PubChem CID 66891375) has the molecular formula C35H47N3O9S2 and a molecular weight of 717.91 g/mol. Its IUPAC name is [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
PubChem CID66891375
Molecular FormulaC35H47N3O9S2
Molecular Weight717.91 g/mol
Exact Mass717.28
IUPAC Name[(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H47N3O9S2/c1-25(2)22-38(23-33(46-26(3)39)30(20-27-14-10-8-11-15-27)36-34(40)47-35(4,5)6)49(43,44)29-18-19-32(31(21-29)37-48(7,41)42)45-24-28-16-12-9-13-17-28/h8-19,21,25,30,33,37H,20,22-24H2,1-7H3,(H,36,40)/t30-,33+/m0/s1
InChIKeyMCGGEYKHKWRZLC-BZKUTMRRSA-N
XLogP5.35
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.91
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate with MolForge

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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-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 101151477
tert-butyl N-[3-hydroxy-4-[(3-methyl-2H-indazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 66769745
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,3R)-3-hydroxy-4-[[4-hydroxy-3-(pyridin-3-ylsulfonylamino)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 90785268
tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 152961511
tert-butyl N-[(2R)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 54367286
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
2-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamoyloxy]ethyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate
CID 169440768
dibenzyl [(2R,3S)-3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-1-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] phosphate
CID 59093012
benzyl N-[(3R)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57210770

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
The IUPAC name of [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate (CID 66891375) is [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate is CC(=O)O[C@H](CN(CC(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
The InChIKey is MCGGEYKHKWRZLC-BZKUTMRRSA-N. The full InChI is InChI=1S/C35H47N3O9S2/c1-25(2)22-38(23-33(46-26(3)39)30(20-27-14-10-8-11-15-27)36-34(40)47-35(4,5)6)49(43,44)29-18-19-32(31(21-29)37-48(7,41)42)45-24-28-16-12-9-13-17-28/h8-19,21,25,30,33,37H,20,22-24H2,1-7H3,(H,36,40)/t30-,33+/m0/s1.
What are the key properties of [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate?
[(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate has a molecular weight of 717.91 g/mol, XLogP of 5.35, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[[3-(methanesulfonamido)-4-phenylmethoxyphenyl]sulfonyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutan-2-yl] acetate is sourced from PubChem (CID 66891375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).