[(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

C32H43ClN6O7S — CID 59554534

IUPAC[(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
SMILESN[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)NC2CCCC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
InChIInChI=1S/C32H43ClN6O7S/c33-25-13-8-9-20-17-38(19-24(20)25)31(43)46-23-15-27-28(40)35-32(30(42)37-47(44,45)36-22-11-6-7-12-22)16-21(32)10-4-2-1-3-5-14-26(34)29(41)39(27)18-23/h4,8-10,13,21-23,26-27,36H,1-3,5-7,11-12,14-19,34H2,(H,35,40)(H,37,42)/b10-4-/t21-,23+,26-,27-,32+/m0/s1
InChIKeyLWKPTAMSUJOQMM-MKXOBUQGSA-N
MW691.25 g/mol
LogP2.38
Rot. Bonds5

About [(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

[(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 (PubChem CID 59554534) has the molecular formula C32H43ClN6O7S and a molecular weight of 691.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59554534
Molecular FormulaC32H43ClN6O7S
Molecular Weight691.25 g/mol
Exact Mass690.26
IUPAC Name[(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
SMILESN[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)NC2CCCC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
InChIInChI=1S/C32H43ClN6O7S/c33-25-13-8-9-20-17-38(19-24(20)25)31(43)46-23-15-27-28(40)35-32(30(42)37-47(44,45)36-22-11-6-7-12-22)16-21(32)10-4-2-1-3-5-14-26(34)29(41)39(27)18-23/h4,8-10,13,21-23,26-27,36H,1-3,5-7,11-12,14-19,34H2,(H,35,40)(H,37,42)/b10-4-/t21-,23+,26-,27-,32+/m0/s1
InChIKeyLWKPTAMSUJOQMM-MKXOBUQGSA-N
XLogP2.38
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.25
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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
[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
[(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
[(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)-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,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 89117755
[(1S,4R,6S,14S,18R)-14-(cyclobutylamino)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 91572563
[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-[(2,5-dichlorothiophen-3-yl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate
CID 161399113
[(1S,4R,6S,15S,19R)-15-amino-4-[(3,3-difluoropyrrolidin-1-yl)sulfonylcarbamoyl]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,6]icosa-7,8-dien-19-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;hydrochloride
CID 161350846

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)NC2CCCC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.
What is the InChIKey of [(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?
The InChIKey is LWKPTAMSUJOQMM-MKXOBUQGSA-N. The full InChI is InChI=1S/C32H43ClN6O7S/c33-25-13-8-9-20-17-38(19-24(20)25)31(43)46-23-15-27-28(40)35-32(30(42)37-47(44,45)36-22-11-6-7-12-22)16-21(32)10-4-2-1-3-5-14-26(34)29(41)39(27)18-23/h4,8-10,13,21-23,26-27,36H,1-3,5-7,11-12,14-19,34H2,(H,35,40)(H,37,42)/b10-4-/t21-,23+,26-,27-,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 691.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59554534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).