(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid

C44H59N6O11PS — CID 88885092

About (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid (PubChem CID 88885092) has the molecular formula C44H59N6O11PS and a molecular weight of 911.03 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid
• PubChem CID: 88885092
• Molecular Formula: C44H59N6O11PS
• Molecular Weight: 911.03 g/mol
• Exact Mass: 910.37
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid
• SMILES: CCOP(=O)(COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1)OCC
• InChI: InChI=1S/C44H59N6O11PS/c1-5-58-62(56,59-6-2)26-57-30-18-19-32-34(20-30)46-35(36-25-63-42(47-36)45-27(3)4)22-38(32)60-31-21-37-39(51)49-44(41(53)54)23-28(44)14-10-8-7-9-11-17-33(40(52)50(37)24-31)48-43(55)61-29-15-12-13-16-29/h10,14,18-20,22,25,27-29,31,33,37H,5-9,11-13,15-17,21,23-24,26H2,1-4H3,(H,45,47)(H,48,55)(H,49,51)(H,53,54)/b14-10-/t28-,31-,33+,37+,44-/m1/s1
• InChIKey: YEOWFLVLNWWPCK-IEEFPMNYSA-N
• XLogP: 7.65
• TPSA: 216.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.03
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid (CID 88885092) is (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid is CCOP(=O)(COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1)OCC.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid?

The InChIKey is YEOWFLVLNWWPCK-IEEFPMNYSA-N. The full InChI is InChI=1S/C44H59N6O11PS/c1-5-58-62(56,59-6-2)26-57-30-18-19-32-34(20-30)46-35(36-25-63-42(47-36)45-27(3)4)22-38(32)60-31-21-37-39(51)49-44(41(53)54)23-28(44)14-10-8-7-9-11-17-33(40(52)50(37)24-31)48-43(55)61-29-15-12-13-16-29/h10,14,18-20,22,25,27-29,31,33,37H,5-9,11-13,15-17,21,23-24,26H2,1-4H3,(H,45,47)(H,48,55)(H,49,51)(H,53,54)/b14-10-/t28-,31-,33+,37+,44-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid?

(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid has a molecular weight of 911.03 g/mol, XLogP of 7.65, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-(diethoxyphosphorylmethoxy)-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-ene-4-carboxylic acid is sourced from PubChem (CID 88885092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).