[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C26H36N2O8S — CID 69222762

IUPAC[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCC(C)OC(NS(=O)(=O)c1ccc(OC)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C26H36N2O8S/c1-4-18(2)35-25(28-37(31,32)22-12-10-20(33-3)11-13-22)24(29)23(16-19-8-6-5-7-9-19)27-26(30)36-21-14-15-34-17-21/h5-13,18,21,23-25,28-29H,4,14-17H2,1-3H3,(H,27,30)/t18?,21-,23-,24+,25?/m0/s1
InChIKeyJHSZTMMACXDIEQ-AZBRQXRYSA-N
MW536.65 g/mol
LogP2.60
Rot. Bonds13

About [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69222762) has the molecular formula C26H36N2O8S and a molecular weight of 536.65 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID69222762
Molecular FormulaC26H36N2O8S
Molecular Weight536.65 g/mol
Exact Mass536.22
IUPAC Name[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCCC(C)OC(NS(=O)(=O)c1ccc(OC)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIInChI=1S/C26H36N2O8S/c1-4-18(2)35-25(28-37(31,32)22-12-10-20(33-3)11-13-22)24(29)23(16-19-8-6-5-7-9-19)27-26(30)36-21-14-15-34-17-21/h5-13,18,21,23-25,28-29H,4,14-17H2,1-3H3,(H,27,30)/t18?,21-,23-,24+,25?/m0/s1
InChIKeyJHSZTMMACXDIEQ-AZBRQXRYSA-N
XLogP2.60
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69222066
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
[(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
tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69224845
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
[(2S,3R,4R)-3-hydroxy-4-[4-[(4-methoxyphenyl)sulfonylamino]piperidin-1-yl]-4-(oxolan-3-yl)-1-phenylbutan-2-yl]carbamic acid
CID 67169990
(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
oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59973937
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891
oxolan-3-yl N-[(2S,3R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 16729860

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 69222762) is [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is CCC(C)OC(NS(=O)(=O)c1ccc(OC)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1.
What is the InChIKey of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is JHSZTMMACXDIEQ-AZBRQXRYSA-N. The full InChI is InChI=1S/C26H36N2O8S/c1-4-18(2)35-25(28-37(31,32)22-12-10-20(33-3)11-13-22)24(29)23(16-19-8-6-5-7-9-19)27-26(30)36-21-14-15-34-17-21/h5-13,18,21,23-25,28-29H,4,14-17H2,1-3H3,(H,27,30)/t18?,21-,23-,24+,25?/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 536.65 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69222762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).