[(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

C36H47ClN6O8S — CID 59554229

About [(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

[(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 (PubChem CID 59554229) has the molecular formula C36H47ClN6O8S and a molecular weight of 759.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 59554229
• Molecular Formula: C36H47ClN6O8S
• Molecular Weight: 759.33 g/mol
• Exact Mass: 758.29
• IUPAC Name: [(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
• SMILES: O=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C36H47ClN6O8S/c37-28-13-8-9-22-19-42(21-27(22)28)35(48)51-25-17-30-31(44)40-36(33(46)41-52(49,50)26-15-16-26)18-23(36)10-4-2-1-3-5-14-29(32(45)43(30)20-25)39-34(47)38-24-11-6-7-12-24/h4,8-10,13,23-26,29-30H,1-3,5-7,11-12,14-21H2,(H,40,44)(H,41,46)(H2,38,39,47)/b10-4-/t23-,25+,29-,30?,36+/m0/s1
• InChIKey: OSBZPBKJHADWQY-QRJYHTEASA-N
• XLogP: 3.38
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.33
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is O=C(NC1CCCC1)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.

What is the InChIKey of [(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?

The InChIKey is OSBZPBKJHADWQY-QRJYHTEASA-N. The full InChI is InChI=1S/C36H47ClN6O8S/c37-28-13-8-9-22-19-42(21-27(22)28)35(48)51-25-17-30-31(44)40-36(33(46)41-52(49,50)26-15-16-26)18-23(36)10-4-2-1-3-5-14-29(32(45)43(30)20-25)39-34(47)38-24-11-6-7-12-24/h4,8-10,13,23-26,29-30H,1-3,5-7,11-12,14-21H2,(H,40,44)(H,41,46)(H2,38,39,47)/b10-4-/t23-,25+,29-,30?,36+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 759.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 59554229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).