benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid

C48H61N4O8PS — CID 123216071

About benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid

benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid (PubChem CID 123216071) has the molecular formula C48H61N4O8PS and a molecular weight of 885.08 g/mol. Its IUPAC name is benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid.

Molecular Properties

• Compound Name: benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid
• PubChem CID: 123216071
• Molecular Formula: C48H61N4O8PS
• Molecular Weight: 885.08 g/mol
• Exact Mass: 884.39
• IUPAC Name: benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccccc6)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C48H61N4O8PS/c1-31(2)49-47-51-41(30-62-47)40-25-44(38-21-20-36(58-3)23-39(38)50-40)59-37-24-42-43(53)27-48(61(56,57)29-32-14-8-7-9-15-32)26-34(48)17-11-6-4-5-10-16-33(46(55)52(42)28-37)22-45(54)60-35-18-12-13-19-35/h7-9,14-15,20-21,23,25,30-31,33-35,37,42H,4-6,10-13,16-19,22,24,26-29H2,1-3H3,(H,49,51)(H,56,57)/t33-,34-,37-,42+,48-/m1/s1
• InChIKey: MMNKAWMBMGHPBJ-CQSOISDBSA-N
• XLogP: 9.96
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.08
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

The IUPAC name of benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid (CID 123216071) is benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid.

What is the SMILES notation for benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

The canonical SMILES for benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccccc6)C[C@H]5CCCCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

The InChIKey is MMNKAWMBMGHPBJ-CQSOISDBSA-N. The full InChI is InChI=1S/C48H61N4O8PS/c1-31(2)49-47-51-41(30-62-47)40-25-44(38-21-20-36(58-3)23-39(38)50-40)59-37-24-42-43(53)27-48(61(56,57)29-32-14-8-7-9-15-32)26-34(48)17-11-6-4-5-10-16-33(46(55)52(42)28-37)22-45(54)60-35-18-12-13-19-35/h7-9,14-15,20-21,23,25,30-31,33-35,37,42H,4-6,10-13,16-19,22,24,26-29H2,1-3H3,(H,49,51)(H,56,57)/t33-,34-,37-,42+,48-/m1/s1.

What are the key properties of benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid has a molecular weight of 885.08 g/mol, XLogP of 9.96, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,4R,6R,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid is sourced from PubChem (CID 123216071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).