[(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

C38H43Cl3N4O9S2 — CID 161399113

About [(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

[(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 (PubChem CID 161399113) has the molecular formula C38H43Cl3N4O9S2 and a molecular weight of 870.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 161399113
• Molecular Formula: C38H43Cl3N4O9S2
• Molecular Weight: 870.27 g/mol
• Exact Mass: 868.15
• IUPAC Name: [(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
• SMILES: O=C(C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(Cl)sc2Cl)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C38H43Cl3N4O9S2/c39-28-14-8-10-23-19-44(21-27(23)28)37(50)54-26-16-29-34(47)42-38(36(49)43-56(51,52)30-17-31(40)55-33(30)41)18-24(38)11-5-3-1-2-4-9-22(35(48)45(29)20-26)15-32(46)53-25-12-6-7-13-25/h5,8,10-11,14,17,22,24-26,29H,1-4,6-7,9,12-13,15-16,18-21H2,(H,42,47)(H,43,49)/b11-5-/t22-,24-,26-,29+,38-/m1/s1
• InChIKey: VTZQPFAQERSSEA-SGEJQFLDSA-N
• XLogP: 6.52
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.27
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C(C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2cc(Cl)sc2Cl)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O)OC1CCCC1.

What is the InChIKey of [(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?

The InChIKey is VTZQPFAQERSSEA-SGEJQFLDSA-N. The full InChI is InChI=1S/C38H43Cl3N4O9S2/c39-28-14-8-10-23-19-44(21-27(23)28)37(50)54-26-16-29-34(47)42-38(36(49)43-56(51,52)30-17-31(40)55-33(30)41)18-24(38)11-5-3-1-2-4-9-22(35(48)45(29)20-26)15-32(46)53-25-12-6-7-13-25/h5,8,10-11,14,17,22,24-26,29H,1-4,6-7,9,12-13,15-16,18-21H2,(H,42,47)(H,43,49)/b11-5-/t22-,24-,26-,29+,38-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 870.27 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 161399113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).