[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

C43H60N4O12S2 — CID 58364316

IUPAC[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
SMILESCC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NS(=O)(=O)C1CC1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H60N4O12S2/c1-5-28-19-43(28,40(51)45-61(55,56)31-13-14-31)20-35(49)33-17-29(59-41(52)46-21-26-15-36-37(58-24-57-36)16-27(26)22-46)23-47(33)39(50)32(42(2,3)4)18-34(48)38(25-9-7-6-8-10-25)44-60(53,54)30-11-12-30/h15-16,25,28-33,38,44H,5-14,17-24H2,1-4H3,(H,45,51)/t28-,29+,32+,33?,38-,43-/m0/s1
InChIKeyVIYNAPJSTIOYJF-SHLSRUSGSA-N
MW889.10 g/mol
LogP4.47
Rot. Bonds16

About [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (PubChem CID 58364316) has the molecular formula C43H60N4O12S2 and a molecular weight of 889.10 g/mol. Its IUPAC name is [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.

Molecular Properties

Compound Name[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
PubChem CID58364316
Molecular FormulaC43H60N4O12S2
Molecular Weight889.10 g/mol
Exact Mass888.36
IUPAC Name[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
SMILESCC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NS(=O)(=O)C1CC1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C43H60N4O12S2/c1-5-28-19-43(28,40(51)45-61(55,56)31-13-14-31)20-35(49)33-17-29(59-41(52)46-21-26-15-36-37(58-24-57-36)16-27(26)22-46)23-47(33)39(50)32(42(2,3)4)18-34(48)38(25-9-7-6-8-10-25)44-60(53,54)30-11-12-30/h15-16,25,28-33,38,44H,5-14,17-24H2,1-4H3,(H,45,51)/t28-,29+,32+,33?,38-,43-/m0/s1
InChIKeyVIYNAPJSTIOYJF-SHLSRUSGSA-N
XLogP4.47
TPSA211.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.10
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate with MolForge

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Related Compounds

[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(methoxycarbonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(phenylmethoxycarbonylamino)pentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(propan-2-yloxycarbonylamino)pentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 159123920
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(cyclopropylsulfonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 53339923
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(methanesulfonamido)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 53339921
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 53340034
[(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
N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]morpholine-4-carboxamide
CID 160846445
[(3R,5S)-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
CID 71626086
[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate
CID 162218463
[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-4-oxo-5-(pyrazine-2-carbonylamino)pentanoyl]-5-[[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]isoindole-7-carboxylate
CID 58364381
4-[[(2S)-1-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]benzoic acid
CID 46187308
(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-1-[(1-deuteriocyclopropyl)sulfonylcarbamoyl]-2-ethylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58363432
tert-butyl N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2R)-2-ethyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]carbamate
CID 159782226

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The IUPAC name of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (CID 58364316) is [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.
What is the SMILES notation for [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The canonical SMILES for [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NS(=O)(=O)C1CC1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
The InChIKey is VIYNAPJSTIOYJF-SHLSRUSGSA-N. The full InChI is InChI=1S/C43H60N4O12S2/c1-5-28-19-43(28,40(51)45-61(55,56)31-13-14-31)20-35(49)33-17-29(59-41(52)46-21-26-15-36-37(58-24-57-36)16-27(26)22-46)23-47(33)39(50)32(42(2,3)4)18-34(48)38(25-9-7-6-8-10-25)44-60(53,54)30-11-12-30/h15-16,25,28-33,38,44H,5-14,17-24H2,1-4H3,(H,45,51)/t28-,29+,32+,33?,38-,43-/m0/s1.
What are the key properties of [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?
[(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate has a molecular weight of 889.10 g/mol, XLogP of 4.47, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2S,5S)-2-tert-butyl-5-cyclohexyl-5-(cyclopropylsulfonylamino)-4-oxopentanoyl]-5-[2-[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is sourced from PubChem (CID 58364316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).