[(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C28H38N2O8S — CID 145484303

IUPAC[(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCC(CC)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H38N2O8S/c1-4-20(5-2)18-30(39(34,35)23-13-11-22(36-3)12-14-23)19-25(31)24(17-21-9-7-6-8-10-21)29-28(33)38-26-15-16-37-27(26)32/h6-14,20,24-26,31H,4-5,15-19H2,1-3H3,(H,29,33)/t24?,25-,26-/m1/s1
InChIKeyJJCPUAZDLOKBSP-KPRFIHOGSA-N
MW562.69 g/mol
LogP3.14
Rot. Bonds14

About [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 145484303) has the molecular formula C28H38N2O8S and a molecular weight of 562.69 g/mol. Its IUPAC name is [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID145484303
Molecular FormulaC28H38N2O8S
Molecular Weight562.69 g/mol
Exact Mass562.23
IUPAC Name[(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCC(CC)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H38N2O8S/c1-4-20(5-2)18-30(39(34,35)23-13-11-22(36-3)12-14-23)19-25(31)24(17-21-9-7-6-8-10-21)29-28(33)38-26-15-16-37-27(26)32/h6-14,20,24-26,31H,4-5,15-19H2,1-3H3,(H,29,33)/t24?,25-,26-/m1/s1
InChIKeyJJCPUAZDLOKBSP-KPRFIHOGSA-N
XLogP3.14
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 70289187
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]carbamate
CID 162490466
[(2S,3S)-4-[[2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69312561
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepin-4-yl N-[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 45102438
(4,4-dioxo-1,7,4-dioxathiecan-9-yl) N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023943
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 53308635
3,5-dioxatricyclo[5.3.1.04,8]undecan-11-yl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 118520877

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 145484303) is [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCC(CC)CN(C[C@@H](O)C(Cc1ccccc1)NC(=O)O[C@@H]1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is JJCPUAZDLOKBSP-KPRFIHOGSA-N. The full InChI is InChI=1S/C28H38N2O8S/c1-4-20(5-2)18-30(39(34,35)23-13-11-22(36-3)12-14-23)19-25(31)24(17-21-9-7-6-8-10-21)29-28(33)38-26-15-16-37-27(26)32/h6-14,20,24-26,31H,4-5,15-19H2,1-3H3,(H,29,33)/t24?,25-,26-/m1/s1.
What are the key properties of [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 562.69 g/mol, XLogP of 3.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-oxooxolan-3-yl] N-[(3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 145484303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).