[(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

C134H182N12O36S3 — CID 159123920

IUPAC[(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
SMILESCC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)C)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C48H62N4O12S.C44H62N4O12S.C42H58N4O12S/c1-5-33-22-48(33,44(56)50-65(59,60)35-16-17-35)23-39(54)37-20-34(64-46(58)51-24-31-18-40-41(63-28-62-40)19-32(31)25-51)26-52(37)43(55)36(47(2,3)4)21-38(53)42(30-14-10-7-11-15-30)49-45(57)61-27-29-12-8-6-9-13-29;1-7-29-19-44(29,40(52)46-61(55,56)31-13-14-31)20-35(50)33-17-30(60-42(54)47-21-27-15-36-37(58-24-57-36)16-28(27)22-47)23-48(33)39(51)32(43(4,5)6)18-34(49)38(26-11-9-8-10-12-26)45-41(53)59-25(2)3;1-6-27-18-42(27,38(50)44-59(53,54)29-12-13-29)19-33(48)31-16-28(58-40(52)45-20-25-14-34-35(57-23-56-34)15-26(25)21-45)22-46(31)37(49)30(41(2,3)4)17-32(47)36(43-39(51)55-5)24-10-8-7-9-11-24/h6,8-9,12-13,18-19,30,33-37,42H,5,7,10-11,14-17,20-28H2,1-4H3,(H,49,57)(H,50,56);15-16,25-26,29-33,38H,7-14,17-24H2,1-6H3,(H,45,53)(H,46,52);14-15,24,27-31,36H,6-13,16-23H2,1-5H3,(H,43,51)(H,44,50)/t33-,34+,36+,37?,42-,48-;29-,30+,32+,33?,38-,44-;27-,28+,30+,31?,36-,42-/m000/s1
InChIKeyKGAVQLAKKIJCKS-BUZAUQKBSA-N
MW2633.18 g/mol
LogP16.59
Rot. Bonds45

About [(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

[(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 (PubChem CID 159123920) has the molecular formula C134H182N12O36S3 and a molecular weight of 2633.18 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159123920
Molecular FormulaC134H182N12O36S3
Molecular Weight2633.18 g/mol
Exact Mass2631.19
IUPAC Name[(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
SMILESCC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC(C)C)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C48H62N4O12S.C44H62N4O12S.C42H58N4O12S/c1-5-33-22-48(33,44(56)50-65(59,60)35-16-17-35)23-39(54)37-20-34(64-46(58)51-24-31-18-40-41(63-28-62-40)19-32(31)25-51)26-52(37)43(55)36(47(2,3)4)21-38(53)42(30-14-10-7-11-15-30)49-45(57)61-27-29-12-8-6-9-13-29;1-7-29-19-44(29,40(52)46-61(55,56)31-13-14-31)20-35(50)33-17-30(60-42(54)47-21-27-15-36-37(58-24-57-36)16-28(27)22-47)23-48(33)39(51)32(43(4,5)6)18-34(49)38(26-11-9-8-10-12-26)45-41(53)59-25(2)3;1-6-27-18-42(27,38(50)44-59(53,54)29-12-13-29)19-33(48)31-16-28(58-40(52)45-20-25-14-34-35(57-23-56-34)15-26(25)21-45)22-46(31)37(49)30(41(2,3)4)17-32(47)36(43-39(51)55-5)24-10-8-7-9-11-24/h6,8-9,12-13,18-19,30,33-37,42H,5,7,10-11,14-17,20-28H2,1-4H3,(H,49,57)(H,50,56);15-16,25-26,29-33,38H,7-14,17-24H2,1-6H3,(H,45,53)(H,46,52);14-15,24,27-31,36H,6-13,16-23H2,1-5H3,(H,43,51)(H,44,50)/t33-,34+,36+,37?,42-,48-;29-,30+,32+,33?,38-,44-;27-,28+,30+,31?,36-,42-/m000/s1
InChIKeyKGAVQLAKKIJCKS-BUZAUQKBSA-N
XLogP16.59
TPSA612.06 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds45
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002633.18
LogP ≤ 516.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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)-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)-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-[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
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
[(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
(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
[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane
CID 158138576

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](NC(=O)OC(C)C)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H](OC(=O)N2Cc3cc4c(cc3C2)OCO4)CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)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-(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?
The InChIKey is KGAVQLAKKIJCKS-BUZAUQKBSA-N. The full InChI is InChI=1S/C48H62N4O12S.C44H62N4O12S.C42H58N4O12S/c1-5-33-22-48(33,44(56)50-65(59,60)35-16-17-35)23-39(54)37-20-34(64-46(58)51-24-31-18-40-41(63-28-62-40)19-32(31)25-51)26-52(37)43(55)36(47(2,3)4)21-38(53)42(30-14-10-7-11-15-30)49-45(57)61-27-29-12-8-6-9-13-29;1-7-29-19-44(29,40(52)46-61(55,56)31-13-14-31)20-35(50)33-17-30(60-42(54)47-21-27-15-36-37(58-24-57-36)16-28(27)22-47)23-48(33)39(51)32(43(4,5)6)18-34(49)38(26-11-9-8-10-12-26)45-41(53)59-25(2)3;1-6-27-18-42(27,38(50)44-59(53,54)29-12-13-29)19-33(48)31-16-28(58-40(52)45-20-25-14-34-35(57-23-56-34)15-26(25)21-45)22-46(31)37(49)30(41(2,3)4)17-32(47)36(43-39(51)55-5)24-10-8-7-9-11-24/h6,8-9,12-13,18-19,30,33-37,42H,5,7,10-11,14-17,20-28H2,1-4H3,(H,49,57)(H,50,56);15-16,25-26,29-33,38H,7-14,17-24H2,1-6H3,(H,45,53)(H,46,52);14-15,24,27-31,36H,6-13,16-23H2,1-5H3,(H,43,51)(H,44,50)/t33-,34+,36+,37?,42-,48-;29-,30+,32+,33?,38-,44-;27-,28+,30+,31?,36-,42-/m000/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 2633.18 g/mol, XLogP of 16.59, 45 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159123920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).