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

C42H63N7O11SSi — CID 90959049

IUPAC[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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)N2CCN(C(=O)OCC[Si](C)(C)C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C42H63N7O11SSi/c1-41(2,3)60-38(53)43-33-17-11-9-7-8-10-16-31-25-42(31,37(52)45-61(56,57)48-20-18-46(19-21-48)39(54)58-22-23-62(4,5)6)44-35(50)34-24-32(28-49(34)36(33)51)59-40(55)47-26-29-14-12-13-15-30(29)27-47/h10,12-16,31-34H,7-9,11,17-28H2,1-6H3,(H,43,53)(H,44,50)(H,45,52)/t31-,32-,33+,34+,42-/m1/s1
InChIKeyDAZGEWOYDFFLFD-CHLOHEIQSA-N
MW902.16 g/mol
LogP3.85
Rot. Bonds8

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

[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 90959049) has the molecular formula C42H63N7O11SSi and a molecular weight of 902.16 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID90959049
Molecular FormulaC42H63N7O11SSi
Molecular Weight902.16 g/mol
Exact Mass901.41
IUPAC Name[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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)N2CCN(C(=O)OCC[Si](C)(C)C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChIInChI=1S/C42H63N7O11SSi/c1-41(2,3)60-38(53)43-33-17-11-9-7-8-10-16-31-25-42(31,37(52)45-61(56,57)48-20-18-46(19-21-48)39(54)58-22-23-62(4,5)6)44-35(50)34-24-32(28-49(34)36(33)51)59-40(55)47-26-29-14-12-13-15-30(29)27-47/h10,12-16,31-34H,7-9,11,17-28H2,1-6H3,(H,43,53)(H,44,50)(H,45,52)/t31-,32-,33+,34+,42-/m1/s1
InChIKeyDAZGEWOYDFFLFD-CHLOHEIQSA-N
XLogP3.85
TPSA213.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.16
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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

[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(pyrrolidin-1-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 90860500
[(1S,4R,6S,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(morpholin-4-ylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 86573999
[(1S,4R,6S,14S,18R)-4-(benzenesulfonylcarbamoyl)-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 91171396
[(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 59554459
[4-(cyclopentylsulfamoylcarbamoyl)-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 68861901
[(4R,6S,14S,18R)-4-(cyclopropylmethylcarbamoyl)-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 91366826
[(1S,4R,6S,7Z,14S,18R)-4-carbamoyl-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 70330789
[14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68972731
[(1S,4R,6S,14R,18R)-4-[(4-chlorophenyl)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 86574084
(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 68792214
[(1S,4R,6S,7Z,14S,18R)-4-[bis(methylsulfonyl)carbamoyl]-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 11578611
[(1S,4R,6S,7Z,14S,18R)-4-[(4-cyanophenyl)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 70949741

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 90959049) is [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-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)N2CCN(C(=O)OCC[Si](C)(C)C)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is DAZGEWOYDFFLFD-CHLOHEIQSA-N. The full InChI is InChI=1S/C42H63N7O11SSi/c1-41(2,3)60-38(53)43-33-17-11-9-7-8-10-16-31-25-42(31,37(52)45-61(56,57)48-20-18-46(19-21-48)39(54)58-22-23-62(4,5)6)44-35(50)34-24-32(28-49(34)36(33)51)59-40(55)47-26-29-14-12-13-15-30(29)27-47/h10,12-16,31-34H,7-9,11,17-28H2,1-6H3,(H,43,53)(H,44,50)(H,45,52)/t31-,32-,33+,34+,42-/m1/s1.
What are the key properties of [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 902.16 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-[[4-(2-trimethylsilylethoxycarbonyl)piperazin-1-yl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 90959049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).