[(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid

C47H57F2N6O8PS — CID 91499730

About [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 91499730) has the molecular formula C47H57F2N6O8PS and a molecular weight of 935.04 g/mol. Its IUPAC name is [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid
• PubChem CID: 91499730
• Molecular Formula: C47H57F2N6O8PS
• Molecular Weight: 935.04 g/mol
• Exact Mass: 934.37
• IUPAC Name: [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1C
• InChI: InChI=1S/C47H57F2N6O8PS/c1-27(2)50-45-52-38(26-65-45)37-22-41(32-19-20-40(61-4)28(3)42(32)51-37)62-31-21-39-43(56)54-47(64(59,60)25-33-34(48)16-12-17-35(33)49)23-29(47)13-8-6-5-7-9-18-36(44(57)55(39)24-31)53-46(58)63-30-14-10-11-15-30/h8,12-13,16-17,19-20,22,26-27,29-31,36,39H,5-7,9-11,14-15,18,21,23-25H2,1-4H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t29-,31-,36+,39+,47+/m1/s1
• InChIKey: YXPSLBFFHIULGV-AQINAYPOSA-N
• XLogP: 8.98
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.04
LogP ≤ 5	8.98
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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 91499730) is [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1C.

What is the InChIKey of [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The InChIKey is YXPSLBFFHIULGV-AQINAYPOSA-N. The full InChI is InChI=1S/C47H57F2N6O8PS/c1-27(2)50-45-52-38(26-65-45)37-22-41(32-19-20-40(61-4)28(3)42(32)51-37)62-31-21-39-43(56)54-47(64(59,60)25-33-34(48)16-12-17-35(33)49)23-29(47)13-8-6-5-7-9-18-36(44(57)55(39)24-31)53-46(58)63-30-14-10-11-15-30/h8,12-13,16-17,19-20,22,26-27,29-31,36,39H,5-7,9-11,14-15,18,21,23-25H2,1-4H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t29-,31-,36+,39+,47+/m1/s1.

What are the key properties of [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid?

[(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 935.04 g/mol, XLogP of 8.98, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 91499730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).