oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H35N3O7S — CID 20978840

IUPACoxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC=C(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H35N3O7S/c1-19(2)16-30(38(34,35)24-11-9-22(10-12-24)28-20(3)31)17-26(32)25(15-21-7-5-4-6-8-21)29-27(33)37-23-13-14-36-18-23/h4-12,23,25-26,32H,1,13-18H2,2-3H3,(H,28,31)(H,29,33)
InChIKeyWXRZKQBJTMDTEP-UHFFFAOYSA-N
MW545.66 g/mol
LogP2.70
Rot. Bonds12

About oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 20978840) has the molecular formula C27H35N3O7S and a molecular weight of 545.66 g/mol. Its IUPAC name is oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID20978840
Molecular FormulaC27H35N3O7S
Molecular Weight545.66 g/mol
Exact Mass545.22
IUPAC Nameoxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESC=C(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C27H35N3O7S/c1-19(2)16-30(38(34,35)24-11-9-22(10-12-24)28-20(3)31)17-26(32)25(15-21-7-5-4-6-8-21)29-27(33)37-23-13-14-36-18-23/h4-12,23,25-26,32H,1,13-18H2,2-3H3,(H,28,31)(H,29,33)
InChIKeyWXRZKQBJTMDTEP-UHFFFAOYSA-N
XLogP2.70
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868222
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 59061845
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[[4-[(2-hexoxyacetyl)amino]phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59061839
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54574691
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2,3,5,6-tetradeuterio-4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 46703664
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373
oxolan-3-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphorosooxybutan-2-yl]carbamate
CID 90908526
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

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 20978840) is oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is C=C(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is WXRZKQBJTMDTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7S/c1-19(2)16-30(38(34,35)24-11-9-22(10-12-24)28-20(3)31)17-26(32)25(15-21-7-5-4-6-8-21)29-27(33)37-23-13-14-36-18-23/h4-12,23,25-26,32H,1,13-18H2,2-3H3,(H,28,31)(H,29,33).
What are the key properties of oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 545.66 g/mol, XLogP of 2.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 20978840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).