[(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid

C42H57N6O8PS — CID 88955069

About [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid

[(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid (PubChem CID 88955069) has the molecular formula C42H57N6O8PS and a molecular weight of 836.99 g/mol. Its IUPAC name is [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid.

Molecular Properties

• Compound Name: [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid
• PubChem CID: 88955069
• Molecular Formula: C42H57N6O8PS
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.37
• IUPAC Name: [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid
• SMILES: CCCP(=O)(O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C42H57N6O8PS/c1-5-19-57(52,53)42-23-27(42)13-9-7-6-8-10-16-32(46-41(51)56-28-14-11-12-15-28)39(50)48-24-30(21-36(48)38(49)47-42)55-37-22-34(35-25-58-40(45-35)43-26(2)3)44-33-20-29(54-4)17-18-31(33)37/h9,13,17-18,20,22,25-28,30,32,36H,5-8,10-12,14-16,19,21,23-24H2,1-4H3,(H,43,45)(H,46,51)(H,47,49)(H,52,53)/b13-9-/t27-,30-,32+,36+,42+/m1/s1
• InChIKey: UBAUJJAQSOLEHG-YBKHTTKZSA-N
• XLogP: 7.61
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid?

The IUPAC name of [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid (CID 88955069) is [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid.

What is the SMILES notation for [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid?

The canonical SMILES for [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid is CCCP(=O)(O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid?

The InChIKey is UBAUJJAQSOLEHG-YBKHTTKZSA-N. The full InChI is InChI=1S/C42H57N6O8PS/c1-5-19-57(52,53)42-23-27(42)13-9-7-6-8-10-16-32(46-41(51)56-28-14-11-12-15-28)39(50)48-24-30(21-36(48)38(49)47-42)55-37-22-34(35-25-58-40(45-35)43-26(2)3)44-33-20-29(54-4)17-18-31(33)37/h9,13,17-18,20,22,25-28,30,32,36H,5-8,10-12,14-16,19,21,23-24H2,1-4H3,(H,43,45)(H,46,51)(H,47,49)(H,52,53)/b13-9-/t27-,30-,32+,36+,42+/m1/s1.

What are the key properties of [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid?

[(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid has a molecular weight of 836.99 g/mol, XLogP of 7.61, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-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-4-yl]-propylphosphinic acid is sourced from PubChem (CID 88955069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).