[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

C42H64N6O11S — CID 70952735

IUPAC[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccc(OCCN4CCOCC4)cc3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C42H64N6O11S/c1-5-6-7-8-9-10-11-34(43-39(52)59-41(2,3)4)37(50)48-28-32(25-35(48)36(49)44-42(16-17-42)38(51)45-60(54,55)33-14-15-33)58-40(53)47-26-29-12-13-31(24-30(29)27-47)57-23-20-46-18-21-56-22-19-46/h12-13,24,32-35H,5-11,14-23,25-28H2,1-4H3,(H,43,52)(H,44,49)(H,45,51)/t32-,34+,35?/m1/s1
InChIKeyVWLSLWATEVYSNT-UIDMGSBGSA-N
MW861.07 g/mol
LogP3.72
Rot. Bonds19

About [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate

[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 70952735) has the molecular formula C42H64N6O11S and a molecular weight of 861.07 g/mol. Its IUPAC name is [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
PubChem CID70952735
Molecular FormulaC42H64N6O11S
Molecular Weight861.07 g/mol
Exact Mass860.44
IUPAC Name[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate
SMILESCCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccc(OCCN4CCOCC4)cc3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1
InChIInChI=1S/C42H64N6O11S/c1-5-6-7-8-9-10-11-34(43-39(52)59-41(2,3)4)37(50)48-28-32(25-35(48)36(49)44-42(16-17-42)38(51)45-60(54,55)33-14-15-33)58-40(53)47-26-29-12-13-31(24-30(29)27-47)57-23-20-46-18-21-56-22-19-46/h12-13,24,32-35H,5-11,14-23,25-28H2,1-4H3,(H,43,52)(H,44,49)(H,45,51)/t32-,34+,35?/m1/s1
InChIKeyVWLSLWATEVYSNT-UIDMGSBGSA-N
XLogP3.72
TPSA202.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70938584
[5-[[1-(cyclopropylsulfonylamino)-2,4-dimethyl-1-oxopent-4-en-2-yl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 90711830
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-pyrrolidin-1-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
CID 71031827
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89391573
[(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-prop-1-en-2-ylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,1,3,3-tetrahydroxyisoindole-2-carboxylate
CID 91007944
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 74832786
[(3R,5S)-5-[[(1R,2R)-2-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(prop-2-enoylamino)propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 154236281
[(3R)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-4,4,7-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89097426
tert-butyl N-[(2S)-1-[(2S,4R)-4-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-8-methyl-1-oxononan-2-yl]carbamate
CID 71021763
[5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohex-5-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 89097427
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-8,8-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-6-ynoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68662564

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate (CID 70952735) is [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is CCCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccc(OCCN4CCOCC4)cc3C2)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1.
What is the InChIKey of [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is VWLSLWATEVYSNT-UIDMGSBGSA-N. The full InChI is InChI=1S/C42H64N6O11S/c1-5-6-7-8-9-10-11-34(43-39(52)59-41(2,3)4)37(50)48-28-32(25-35(48)36(49)44-42(16-17-42)38(51)45-60(54,55)33-14-15-33)58-40(53)47-26-29-12-13-31(24-30(29)27-47)57-23-20-46-18-21-56-22-19-46/h12-13,24,32-35H,5-11,14-23,25-28H2,1-4H3,(H,43,52)(H,44,49)(H,45,51)/t32-,34+,35?/m1/s1.
What are the key properties of [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate?
[(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 861.07 g/mol, XLogP of 3.72, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidin-3-yl] 5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 70952735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).