[(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C42H53N5O9S — CID 86574210

IUPAC[(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(Cc3ccccc3)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C42H53N5O9S/c1-40(2,3)56-38(51)43-33-19-11-6-4-5-10-18-31-24-42(31,37(50)45-57(53,54)41(20-21-41)23-28-14-8-7-9-15-28)44-35(48)34-22-32(27-47(34)36(33)49)55-39(52)46-25-29-16-12-13-17-30(29)26-46/h7-10,12-18,31-34H,4-6,11,19-27H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/t31-,32-,33-,34+,42-/m1/s1
InChIKeyROFWJTSWPAIKGP-GAXJHAEGSA-N
MW803.98 g/mol
LogP4.62
Rot. Bonds7

About [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 86574210) has the molecular formula C42H53N5O9S and a molecular weight of 803.98 g/mol. Its IUPAC name is [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID86574210
Molecular FormulaC42H53N5O9S
Molecular Weight803.98 g/mol
Exact Mass803.36
IUPAC Name[(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(Cc3ccccc3)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C42H53N5O9S/c1-40(2,3)56-38(51)43-33-19-11-6-4-5-10-18-31-24-42(31,37(50)45-57(53,54)41(20-21-41)23-28-14-8-7-9-15-28)44-35(48)34-22-32(27-47(34)36(33)49)55-39(52)46-25-29-16-12-13-17-30(29)26-46/h7-10,12-18,31-34H,4-6,11,19-27H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/t31-,32-,33-,34+,42-/m1/s1
InChIKeyROFWJTSWPAIKGP-GAXJHAEGSA-N
XLogP4.62
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500803.98
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

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CID 11585765
(2r,6s,13ar,14ar,16as)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(Cyclopropylsulfonyl)carbamoyl]-5,16-Dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-A][1,4]diazacyclopentadecin-2-Yl 3,4-Dihydroisoquinoline-2(1h)-Carboxylate
CID 70331242
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-morpholin-4-yl-1,3-dihydroisoindole-2-carboxylate
CID 11513382
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11535050
(1R,12E,20S,23S)-20-tert-Butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
CID 15602706
(1R,12E,20S,23S)-20-Butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-3,18,21-trioxo-2,17-dioxa-4,19,22-triazatetracyclo[20.2.1.14,7.06,11]hexacosa-6,8,10,12-tetraene-23-carboxamide
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CID 16068840
[(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
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CID 45273051
(4R,6S,9S,16E)-9-tert-Butyl-N-((1R,2S)-1-{[(cyclopropylsulfonyl)amino]carbonyl}-2-vinylcyclopropyl)-2,8,11-trioxo-3,12-dioxa-1,7,10-triazatetracyclo[16.6.2.14,7.022,26]heptacosa-16,18(26),19,21-tetraene-6-carboxamide
CID 45378371

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 86574210) is [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(Cc3ccccc3)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ROFWJTSWPAIKGP-GAXJHAEGSA-N. The full InChI is InChI=1S/C42H53N5O9S/c1-40(2,3)56-38(51)43-33-19-11-6-4-5-10-18-31-24-42(31,37(50)45-57(53,54)41(20-21-41)23-28-14-8-7-9-15-28)44-35(48)34-22-32(27-47(34)36(33)49)55-39(52)46-25-29-16-12-13-17-30(29)26-46/h7-10,12-18,31-34H,4-6,11,19-27H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/t31-,32-,33-,34+,42-/m1/s1.
What are the key properties of [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 803.98 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,14R,18R)-4-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 86574210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).