[(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

C48H60N6O12S2 — CID 53340034

IUPAC[(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
SMILESCC[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C48H60N6O12S2/c1-5-33-23-48(33,45(58)52-67(60,61)35-17-18-35)50-42(55)37-22-34(66-46(59)53-24-31-20-38-39(65-27-64-38)21-32(31)25-53)26-54(37)44(57)41(47(2,3)4)49-43(56)40(29-12-7-6-8-13-29)51-68(62,63)36-16-15-28-11-9-10-14-30(28)19-36/h9-11,14-16,19-21,29,33-35,37,40-41,51H,5-8,12-13,17-18,22-27H2,1-4H3,(H,49,56)(H,50,55)(H,52,58)/t33-,34+,37-,40-,41+,48-/m0/s1
InChIKeyVSLBNKDUSWHSKY-GZQBVQKESA-N
MW977.17 g/mol
LogP4.34
Rot. Bonds14

About [(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

[(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 (PubChem CID 53340034) has the molecular formula C48H60N6O12S2 and a molecular weight of 977.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53340034
Molecular FormulaC48H60N6O12S2
Molecular Weight977.17 g/mol
Exact Mass976.37
IUPAC Name[(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
SMILESCC[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C48H60N6O12S2/c1-5-33-23-48(33,45(58)52-67(60,61)35-17-18-35)50-42(55)37-22-34(66-46(59)53-24-31-20-38-39(65-27-64-38)21-32(31)25-53)26-54(37)44(57)41(47(2,3)4)49-43(56)40(29-12-7-6-8-13-29)51-68(62,63)36-16-15-28-11-9-10-14-30(28)19-36/h9-11,14-16,19-21,29,33-35,37,40-41,51H,5-8,12-13,17-18,22-27H2,1-4H3,(H,49,56)(H,50,55)(H,52,58)/t33-,34+,37-,40-,41+,48-/m0/s1
InChIKeyVSLBNKDUSWHSKY-GZQBVQKESA-N
XLogP4.34
TPSA235.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.17
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Related Compounds

[(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)-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
[(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
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[2-(3-ethoxycarbonylanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-ethyl-1,3-dihydroisoindole-2-carboxylate
CID 91017591
[(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
[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(4-phenoxyanilino)butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 25133665
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
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-(4-fluoro-3-isocyanoanilino)-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59319317
[(5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]amino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25131945
[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[4-(morpholine-4-carbonyl)anilino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
CID 158113410
[(3R,5S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]isoindole-8-carboxylate
CID 53339594

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [(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?
The InChIKey is VSLBNKDUSWHSKY-GZQBVQKESA-N. The full InChI is InChI=1S/C48H60N6O12S2/c1-5-33-23-48(33,45(58)52-67(60,61)35-17-18-35)50-42(55)37-22-34(66-46(59)53-24-31-20-38-39(65-27-64-38)21-32(31)25-53)26-54(37)44(57)41(47(2,3)4)49-43(56)40(29-12-7-6-8-13-29)51-68(62,63)36-16-15-28-11-9-10-14-30(28)19-36/h9-11,14-16,19-21,29,33-35,37,40-41,51H,5-8,12-13,17-18,22-27H2,1-4H3,(H,49,56)(H,50,55)(H,52,58)/t33-,34+,37-,40-,41+,48-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 977.17 g/mol, XLogP of 4.34, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 53340034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).