[(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

C46H66N6O12S — CID 88919347

IUPAC[(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
SMILESCC[C@H]1C[C@@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCCCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC1CCCC1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C46H66N6O12S/c1-5-30-23-46(30,42(56)50-65(59,60)33-16-17-33)49-39(53)34-22-32(64-44(58)51-24-28-20-35-36(21-29(28)25-51)62-19-11-18-61-35)26-52(34)41(55)38(45(2,3)4)48-40(54)37(27-12-7-6-8-13-27)47-43(57)63-31-14-9-10-15-31/h20-21,27,30-34,37-38H,5-19,22-26H2,1-4H3,(H,47,57)(H,48,54)(H,49,53)(H,50,56)/t30-,32+,34?,37-,38+,46-/m0/s1
InChIKeyHUFCMDMFSLMWNY-YUTJWGNVSA-N
MW927.13 g/mol
LogP4.31
Rot. Bonds13

About [(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

[(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 (PubChem CID 88919347) has the molecular formula C46H66N6O12S and a molecular weight of 927.13 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88919347
Molecular FormulaC46H66N6O12S
Molecular Weight927.13 g/mol
Exact Mass926.45
IUPAC Name[(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
SMILESCC[C@H]1C[C@@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCCCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC1CCCC1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C46H66N6O12S/c1-5-30-23-46(30,42(56)50-65(59,60)33-16-17-33)49-39(53)34-22-32(64-44(58)51-24-28-20-35-36(21-29(28)25-51)62-19-11-18-61-35)26-52(34)41(55)38(45(2,3)4)48-40(54)37(27-12-7-6-8-13-27)47-43(57)63-31-14-9-10-15-31/h20-21,27,30-34,37-38H,5-19,22-26H2,1-4H3,(H,47,57)(H,48,54)(H,49,53)(H,50,56)/t30-,32+,34?,37-,38+,46-/m0/s1
InChIKeyHUFCMDMFSLMWNY-YUTJWGNVSA-N
XLogP4.31
TPSA228.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.13
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(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 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,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,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
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)-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
[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,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)-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)-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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1C[C@@]1(NC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCCCO4)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC1CCCC1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of [(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?
The InChIKey is HUFCMDMFSLMWNY-YUTJWGNVSA-N. The full InChI is InChI=1S/C46H66N6O12S/c1-5-30-23-46(30,42(56)50-65(59,60)33-16-17-33)49-39(53)34-22-32(64-44(58)51-24-28-20-35-36(21-29(28)25-51)62-19-11-18-61-35)26-52(34)41(55)38(45(2,3)4)48-40(54)37(27-12-7-6-8-13-27)47-43(57)63-31-14-9-10-15-31/h20-21,27,30-34,37-38H,5-19,22-26H2,1-4H3,(H,47,57)(H,48,54)(H,49,53)(H,50,56)/t30-,32+,34?,37-,38+,46-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 927.13 g/mol, XLogP of 4.31, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88919347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).