cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C46H55N7O9S2 — CID 10396003

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 10396003) has the molecular formula C46H55N7O9S2 and a molecular weight of 914.12 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 10396003
• Molecular Formula: C46H55N7O9S2
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.35
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)c6ccccc6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C46H55N7O9S2/c1-28(2)47-44-49-38(27-63-44)37-24-40(34-21-20-31(60-3)22-36(34)48-37)61-32-23-39-41(54)51-46(43(56)52-64(58,59)33-17-9-7-10-18-33)25-29(46)14-8-5-4-6-11-19-35(42(55)53(39)26-32)50-45(57)62-30-15-12-13-16-30/h7-10,14,17-18,20-22,24,27-30,32,35,39H,4-6,11-13,15-16,19,23,25-26H2,1-3H3,(H,47,49)(H,50,57)(H,51,54)(H,52,56)/b14-8-/t29-,32-,35+,39+,46-/m1/s1
• InChIKey: QIQWQKITICCCCN-HVLGPGRUSA-N
• XLogP: 6.47
• TPSA: 207.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 10396003) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)c6ccccc6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is QIQWQKITICCCCN-HVLGPGRUSA-N. The full InChI is InChI=1S/C46H55N7O9S2/c1-28(2)47-44-49-38(27-63-44)37-24-40(34-21-20-31(60-3)22-36(34)48-37)61-32-23-39-41(54)51-46(43(56)52-64(58,59)33-17-9-7-10-18-33)25-29(46)14-8-5-4-6-11-19-35(42(55)53(39)26-32)50-45(57)62-30-15-12-13-16-30/h7-10,14,17-18,20-22,24,27-30,32,35,39H,4-6,11-13,15-16,19,23,25-26H2,1-3H3,(H,47,49)(H,50,57)(H,51,54)(H,52,56)/b14-8-/t29-,32-,35+,39+,46-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 914.12 g/mol, XLogP of 6.47, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(benzenesulfonylcarbamoyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 10396003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).