[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate

C24H33N3O6S — CID 54574691

IUPAC[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@H](O)C(Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C24H33N3O6S/c1-18(2)15-27(34(30,31)21-9-6-11-25-14-21)16-23(28)22(13-19-7-4-3-5-8-19)26-24(29)33-20-10-12-32-17-20/h3-9,11,14,18,20,22-23,28H,10,12-13,15-17H2,1-2H3,(H,26,29)/t20-,22?,23-/m0/s1
InChIKeyZZSVJZGGAJXXME-SLNZLALYSA-N
MW491.61 g/mol
LogP2.22
Rot. Bonds11

About [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 54574691) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
PubChem CID54574691
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CN(C[C@H](O)C(Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1cccnc1
InChIInChI=1S/C24H33N3O6S/c1-18(2)15-27(34(30,31)21-9-6-11-25-14-21)16-23(28)22(13-19-7-4-3-5-8-19)26-24(29)33-20-10-12-32-17-20/h3-9,11,14,18,20,22-23,28H,10,12-13,15-17H2,1-2H3,(H,26,29)/t20-,22?,23-/m0/s1
InChIKeyZZSVJZGGAJXXME-SLNZLALYSA-N
XLogP2.22
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(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-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373
[(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
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-4-[2-methylpropyl-[4-[(2-propoxyacetyl)amino]phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 59061845
oxolan-3-yl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphorosooxybutan-2-yl]carbamate
CID 90908526
[(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
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
oxolan-3-yl N-[4-[(2-amino-7H-indol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 141332762
oxolan-3-yl N-[4-[(4-acetamidophenyl)sulfonyl-(2-methylprop-2-enyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20978840

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate (CID 54574691) is [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate is CC(C)CN(C[C@H](O)C(Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1cccnc1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZZSVJZGGAJXXME-SLNZLALYSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-18(2)15-27(34(30,31)21-9-6-11-25-14-21)16-23(28)22(13-19-7-4-3-5-8-19)26-24(29)33-20-10-12-32-17-20/h3-9,11,14,18,20,22-23,28H,10,12-13,15-17H2,1-2H3,(H,26,29)/t20-,22?,23-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 491.61 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 54574691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).