[(1S,4S,6S,7E,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]phosphonic acid

C39H51N6O9PS — CID 54581927

About [(1S,4S,6S,7E,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]phosphonic acid

[(1S,4S,6S,7E,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]phosphonic acid (PubChem CID 54581927) has the molecular formula C39H51N6O9PS and a molecular weight of 810.91 g/mol. Its IUPAC name is [(1S,4S,6S,7E,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]phosphonic acid.

Molecular Properties

• Compound Name: [(1S,4S,6S,7E,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]phosphonic acid
• PubChem CID: 54581927
• Molecular Formula: C39H51N6O9PS
• Molecular Weight: 810.91 g/mol
• Exact Mass: 810.32
• IUPAC Name: [(1S,4S,6S,7E,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]phosphonic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)O)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/C39H51N6O9PS/c1-23(2)40-37-42-32(22-56-37)31-19-34(28-16-15-26(52-3)17-30(28)41-31)53-27-18-33-35(46)44-39(55(49,50)51)20-24(39)11-7-5-4-6-8-14-29(36(47)45(33)21-27)43-38(48)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,40,42)(H,43,48)(H,44,46)(H2,49,50,51)/b11-7+/t24-,27-,29+,33+,39+/m1/s1
• InChIKey: SXSSULGHZZNEKZ-UTWVASGWSA-N
• XLogP: 6.10
• TPSA: 201.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.91
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
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,7E,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]phosphonic acid?

The IUPAC name of [(1S,4S,6S,7E,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]phosphonic acid (CID 54581927) is [(1S,4S,6S,7E,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]phosphonic acid.

What is the SMILES notation for [(1S,4S,6S,7E,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]phosphonic acid?

The canonical SMILES for [(1S,4S,6S,7E,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]phosphonic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)O)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 [(1S,4S,6S,7E,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]phosphonic acid?

The InChIKey is SXSSULGHZZNEKZ-UTWVASGWSA-N. The full InChI is InChI=1S/C39H51N6O9PS/c1-23(2)40-37-42-32(22-56-37)31-19-34(28-16-15-26(52-3)17-30(28)41-31)53-27-18-33-35(46)44-39(55(49,50)51)20-24(39)11-7-5-4-6-8-14-29(36(47)45(33)21-27)43-38(48)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,40,42)(H,43,48)(H,44,46)(H2,49,50,51)/b11-7+/t24-,27-,29+,33+,39+/m1/s1.

What are the key properties of [(1S,4S,6S,7E,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]phosphonic acid?

[(1S,4S,6S,7E,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]phosphonic acid has a molecular weight of 810.91 g/mol, XLogP of 6.10, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,7E,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]phosphonic acid is sourced from PubChem (CID 54581927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).