[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

C34H50N6O8 — CID 143402675

IUPAC[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCNC(=O)NC(=O)[C@H]1C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C34H50N6O8/c1-34(2,3)48-32(45)37-26(15-9-7-5-6-8-12-21-16-25(21)29(42)38-31(44)36-4)30(43)40-20-24(17-27(40)28(35)41)47-33(46)39-18-22-13-10-11-14-23(22)19-39/h10-11,13-14,21,24-27H,5-9,12,15-20H2,1-4H3,(H2,35,41)(H,37,45)(H2,36,38,42,44)/t21-,24-,25+,26+,27+/m1/s1
InChIKeySMPQDDQSIBWASH-XROHALNKSA-N
MW670.81 g/mol
LogP3.31
Rot. Bonds13

About [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 143402675) has the molecular formula C34H50N6O8 and a molecular weight of 670.81 g/mol. Its IUPAC name is [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID143402675
Molecular FormulaC34H50N6O8
Molecular Weight670.81 g/mol
Exact Mass670.37
IUPAC Name[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCNC(=O)NC(=O)[C@H]1C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C34H50N6O8/c1-34(2,3)48-32(45)37-26(15-9-7-5-6-8-12-21-16-25(21)29(42)38-31(44)36-4)30(43)40-20-24(17-27(40)28(35)41)47-33(46)39-18-22-13-10-11-14-23(22)19-39/h10-11,13-14,21,24-27H,5-9,12,15-20H2,1-4H3,(H2,35,41)(H,37,45)(H2,36,38,42,44)/t21-,24-,25+,26+,27+/m1/s1
InChIKeySMPQDDQSIBWASH-XROHALNKSA-N
XLogP3.31
TPSA189.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-9-[(1R,2S)-2-carbamoylcyclopropyl]-1-[(2S,4R)-2-carbamoyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pyrrolidin-1-yl]-1-oxononan-2-yl]carbamate
CID 70330782
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
cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
CID 163881354
[5-carbamoyl-1-[(2S)-5-[[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enyl]-prop-2-enoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 148869045
[(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143402728
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
CID 143402677
[(1R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]propyl]boronic acid
CID 24862874
[(3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoyl]-5-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methylcarbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate;molecular hydrogen
CID 143689923
[(1R)-1-[[(4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(1,3-dihydroisoindole-2-carbonyloxy)pyrrolidine-2-carbonyl]amino]butyl]boronic acid
CID 143519964
[(3R,5S)-5-carbamoyl-1-[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1S,2S)-2-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidin-3-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143117421
[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59188021
[5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
CID 123801533

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (CID 143402675) is [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is CNC(=O)NC(=O)[C@H]1C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(N)=O.
What is the InChIKey of [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is SMPQDDQSIBWASH-XROHALNKSA-N. The full InChI is InChI=1S/C34H50N6O8/c1-34(2,3)48-32(45)37-26(15-9-7-5-6-8-12-21-16-25(21)29(42)38-31(44)36-4)30(43)40-20-24(17-27(40)28(35)41)47-33(46)39-18-22-13-10-11-14-23(22)19-39/h10-11,13-14,21,24-27H,5-9,12,15-20H2,1-4H3,(H2,35,41)(H,37,45)(H2,36,38,42,44)/t21-,24-,25+,26+,27+/m1/s1.
What are the key properties of [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 670.81 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 143402675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).