[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

C29H36ClN5O8S — CID 68655610

IUPAC[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESN[C@H]1CCCOC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
InChIInChI=1S/C29H36ClN5O8S/c30-22-6-1-4-17-14-34(16-21(17)22)28(39)43-19-12-24-25(36)32-29(27(38)33-44(40,41)20-8-9-20)13-18(29)5-2-10-42-11-3-7-23(31)26(37)35(24)15-19/h1-2,4-6,18-20,23-24H,3,7-16,31H2,(H,32,36)(H,33,38)/b5-2-/t18-,19-,23+,24+,29-/m1/s1
InChIKeyGHUZWSGPIVUOQH-LFSPTPQESA-N
MW650.15 g/mol
LogP0.94
Rot. Bonds4

About [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 68655610) has the molecular formula C29H36ClN5O8S and a molecular weight of 650.15 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
PubChem CID68655610
Molecular FormulaC29H36ClN5O8S
Molecular Weight650.15 g/mol
Exact Mass649.20
IUPAC Name[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
SMILESN[C@H]1CCCOC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
InChIInChI=1S/C29H36ClN5O8S/c30-22-6-1-4-17-14-34(16-21(17)22)28(39)43-19-12-24-25(36)32-29(27(38)33-44(40,41)20-8-9-20)13-18(29)5-2-10-42-11-3-7-23(31)26(37)35(24)15-19/h1-2,4-6,18-20,23-24H,3,7-16,31H2,(H,32,36)(H,33,38)/b5-2-/t18-,19-,23+,24+,29-/m1/s1
InChIKeyGHUZWSGPIVUOQH-LFSPTPQESA-N
XLogP0.94
TPSA177.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.15
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 68655609
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-[(4-chlorophenyl)sulfonylcarbamoyl]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 68655026
[(1S,4R,6R,7Z,14S,18R)-14-amino-4-(cyclopentylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59554534
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[(3R)-oxolan-3-yl]oxycarbonylamino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 68655248
[(4R,6R,7Z,14S,18R)-14-(cyclopentylcarbamoylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59554229
[(1S,4R,6R,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59554523
[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59554154
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-11,11-difluoro-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
CID 70826785
[(1S,4R,6R,7Z,14S,18R)-14-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 59554281
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91466827
[(1S,4R,6S,14R,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] 8-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86574051
[(1S,4R,6S,7Z,14S,18R)-4-[(2-methylphenyl)sulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 70902845

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate (CID 68655610) is [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is N[C@H]1CCCOC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.
What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is GHUZWSGPIVUOQH-LFSPTPQESA-N. The full InChI is InChI=1S/C29H36ClN5O8S/c30-22-6-1-4-17-14-34(16-21(17)22)28(39)43-19-12-24-25(36)32-29(27(38)33-44(40,41)20-8-9-20)13-18(29)5-2-10-42-11-3-7-23(31)26(37)35(24)15-19/h1-2,4-6,18-20,23-24H,3,7-16,31H2,(H,32,36)(H,33,38)/b5-2-/t18-,19-,23+,24+,29-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate?
[(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 650.15 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,14S,18R)-14-amino-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 68655610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).