oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

C42H65N5O9S — CID 59551088

IUPACoxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)OC1CCOCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1C1CC1)C(C)(C)C21CCC1
InChIInChI=1S/C42H65N5O9S/c1-38(2,3)32(44-34(49)31(26-10-7-6-8-11-26)43-37(52)56-27-16-20-55-21-17-27)35(50)47-24-41(39(4,5)40(41)18-9-19-40)23-30(47)33(48)45-42(22-29(42)25-12-13-25)36(51)46-57(53,54)28-14-15-28/h25-32H,6-24H2,1-5H3,(H,43,52)(H,44,49)(H,45,48)(H,46,51)/t29-,30-,31-,32+,41+,42+/m0/s1
InChIKeyTZXFFHAWFBMQJW-RRBHPWNNSA-N
MW816.07 g/mol
LogP4.06
Rot. Bonds12

About oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate

oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 59551088) has the molecular formula C42H65N5O9S and a molecular weight of 816.07 g/mol. Its IUPAC name is oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID59551088
Molecular FormulaC42H65N5O9S
Molecular Weight816.07 g/mol
Exact Mass815.45
IUPAC Nameoxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)OC1CCOCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1C1CC1)C(C)(C)C21CCC1
InChIInChI=1S/C42H65N5O9S/c1-38(2,3)32(44-34(49)31(26-10-7-6-8-11-26)43-37(52)56-27-16-20-55-21-17-27)35(50)47-24-41(39(4,5)40(41)18-9-19-40)23-30(47)33(48)45-42(22-29(42)25-12-13-25)36(51)46-57(53,54)28-14-15-28/h25-32H,6-24H2,1-5H3,(H,43,52)(H,44,49)(H,45,48)(H,46,51)/t29-,30-,31-,32+,41+,42+/m0/s1
InChIKeyTZXFFHAWFBMQJW-RRBHPWNNSA-N
XLogP4.06
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500816.07
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2R)-2-ethyl-1-(1H-indol-7-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 59551396
(5R,8S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-3,3-dimethyl-1-morpholin-4-yl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 46935610
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methyl-2-pyrrolidin-1-ylpropanoyl)amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59533243
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-ethylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59533299
(3S)-N-[(2S)-1-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-propan-2-ylmorpholine-3-carboxamide
CID 163885457
(5R,8S)-7-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 67299878
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 67299470
(5R,8S)-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2R)-1-ethylpiperidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 59533291
(2S)-N-[1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-ethyl-1,3-thiazolidine-2-carboxamide
CID 59533211
(5R,8S)-7-[(2S)-2-[[2-cyclohexyl-2-(1H-indole-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 68761196
[2-[[7-[2-[[2-cyclohexyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carbonyl]amino]-2-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]methylidene-methylideneazanium
CID 123192337
[(3R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(cyclopentyloxycarbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-[1,4]dioxepino[2,3-f]isoindole-8-carboxylate
CID 88919347

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate (CID 59551088) is oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)OC1CCOCC1)C1CCCCC1)C(=O)N1C[C@]2(C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3CC3)C[C@H]1C1CC1)C(C)(C)C21CCC1.
What is the InChIKey of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is TZXFFHAWFBMQJW-RRBHPWNNSA-N. The full InChI is InChI=1S/C42H65N5O9S/c1-38(2,3)32(44-34(49)31(26-10-7-6-8-11-26)43-37(52)56-27-16-20-55-21-17-27)35(50)47-24-41(39(4,5)40(41)18-9-19-40)23-30(47)33(48)45-42(22-29(42)25-12-13-25)36(51)46-57(53,54)28-14-15-28/h25-32H,6-24H2,1-5H3,(H,43,52)(H,44,49)(H,45,48)(H,46,51)/t29-,30-,31-,32+,41+,42+/m0/s1.
What are the key properties of oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate?
oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 816.07 g/mol, XLogP of 4.06, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[(1S)-1-cyclohexyl-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59551088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).