oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate

C25H35N3O6S — CID 118871984

IUPACoxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
SMILESCC(C)CN(c1ccc(CC[C@H](C)NC(=O)OC2CCOC2)cc1O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C25H35N3O6S/c1-17(2)15-28(35(31,32)22-9-7-20(26)8-10-22)23-11-6-19(14-24(23)29)5-4-18(3)27-25(30)34-21-12-13-33-16-21/h6-11,14,17-18,21,29H,4-5,12-13,15-16,26H2,1-3H3,(H,27,30)/t18-,21?/m0/s1
InChIKeyQAMGIFWKLGZJSF-YMXDCFFPSA-N
MW505.64 g/mol
LogP3.66
Rot. Bonds10

About oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate

oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate (PubChem CID 118871984) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
PubChem CID118871984
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Nameoxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate
SMILESCC(C)CN(c1ccc(CC[C@H](C)NC(=O)OC2CCOC2)cc1O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C25H35N3O6S/c1-17(2)15-28(35(31,32)22-9-7-20(26)8-10-22)23-11-6-19(14-24(23)29)5-4-18(3)27-25(30)34-21-12-13-33-16-21/h6-11,14,17-18,21,29H,4-5,12-13,15-16,26H2,1-3H3,(H,27,30)/t18-,21?/m0/s1
InChIKeyQAMGIFWKLGZJSF-YMXDCFFPSA-N
XLogP3.66
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]butan-2-yl] 2-[(3R)-oxolan-3-yl]oxyacetate
CID 67170950
3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 67172021
[(3S)-oxolan-3-yl] N-[3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 11047928
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
oxolan-3-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphorosooxybutan-2-yl]carbamate
CID 90908526
4-[4-[benzenesulfonyl-(3-methoxy-2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-ylcarbamic acid
CID 123706151
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
[(2R,3S)-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59326257
oxolan-3-yl N-[4-[(3-amino-1,2-benzoxazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10030356
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-1-(4-iodophenyl)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 56836975
[(3R)-oxolan-3-yl] N-[(2S,3R)-1-(4-butoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 70930685
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The IUPAC name of oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate (CID 118871984) is oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The canonical SMILES for oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate is CC(C)CN(c1ccc(CC[C@H](C)NC(=O)OC2CCOC2)cc1O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
The InChIKey is QAMGIFWKLGZJSF-YMXDCFFPSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-17(2)15-28(35(31,32)22-9-7-20(26)8-10-22)23-11-6-19(14-24(23)29)5-4-18(3)27-25(30)34-21-12-13-33-16-21/h6-11,14,17-18,21,29H,4-5,12-13,15-16,26H2,1-3H3,(H,27,30)/t18-,21?/m0/s1.
What are the key properties of oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate?
oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate has a molecular weight of 505.64 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[(2S)-4-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxyphenyl]butan-2-yl]carbamate is sourced from PubChem (CID 118871984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).