[(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride

C29H41ClN6O7S — CID 162134379

About [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride

[(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride (PubChem CID 162134379) has the molecular formula C29H41ClN6O7S and a molecular weight of 653.20 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride
• PubChem CID: 162134379
• Molecular Formula: C29H41ClN6O7S
• Molecular Weight: 653.20 g/mol
• Exact Mass: 652.24
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride
• SMILES: CN(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H]([NH3+])C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2.[Cl-]
• InChI: InChI=1S/C29H40N6O7S.ClH/c1-33(2)43(40,41)32-27(38)29-15-21(29)12-6-4-3-5-7-13-23(30)26(37)35-18-22(14-24(35)25(36)31-29)42-28(39)34-16-19-10-8-9-11-20(19)17-34;/h6,8-12,21-24H,3-5,7,13-18,30H2,1-2H3,(H,31,36)(H,32,38);1H/b12-6-;/t21-,22-,23+,24+,29-;/m1./s1
• InChIKey: RPWAHFMFTGXXGV-HWQFEGBPSA-N
• XLogP: -2.96
• TPSA: 173.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.20
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride (CID 162134379) is [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride is CN(C)S(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H]([NH3+])C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2.[Cl-].

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

The InChIKey is RPWAHFMFTGXXGV-HWQFEGBPSA-N. The full InChI is InChI=1S/C29H40N6O7S.ClH/c1-33(2)43(40,41)32-27(38)29-15-21(29)12-6-4-3-5-7-13-23(30)26(37)35-18-22(14-24(35)25(36)31-29)42-28(39)34-16-19-10-8-9-11-20(19)17-34;/h6,8-12,21-24H,3-5,7,13-18,30H2,1-2H3,(H,31,36)(H,32,38);1H/b12-6-;/t21-,22-,23+,24+,29-;/m1./s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

[(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride has a molecular weight of 653.20 g/mol, XLogP of -2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-18-(1,3-dihydroisoindole-2-carbonyloxy)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride is sourced from PubChem (CID 162134379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).