(1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid

C49H58FN7O8S — CID 91379241

About (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid

(1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid (PubChem CID 91379241) has the molecular formula C49H58FN7O8S and a molecular weight of 924.11 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid
• PubChem CID: 91379241
• Molecular Formula: C49H58FN7O8S
• Molecular Weight: 924.11 g/mol
• Exact Mass: 923.41
• IUPAC Name: (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5C=CCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(F)cc5)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H58FN7O8S/c1-28(2)51-48-54-39(27-66-48)38-24-41(35-21-20-33(64-3)22-37(35)52-38)65-34-23-40-44(59)56-49(46(61)62)25-31(49)14-10-5-4-6-11-15-36(45(60)57(40)26-34)53-47(63)55-42(29-12-8-7-9-13-29)43(58)30-16-18-32(50)19-17-30/h10,14,16-22,24,27-29,31,34,36,40,42H,4-9,11-13,15,23,25-26H2,1-3H3,(H,51,54)(H,56,59)(H,61,62)(H2,53,55,63)/t31?,34-,36+,40+,42+,49-/m1/s1
• InChIKey: QIYZHCDIKMEINH-XIJBYBBRSA-N
• XLogP: 7.65
• TPSA: 201.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.11
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid (CID 91379241) is (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5C=CCCCCC[C@H](NC(=O)N[C@H](C(=O)c5ccc(F)cc5)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid?

The InChIKey is QIYZHCDIKMEINH-XIJBYBBRSA-N. The full InChI is InChI=1S/C49H58FN7O8S/c1-28(2)51-48-54-39(27-66-48)38-24-41(35-21-20-33(64-3)22-37(35)52-38)65-34-23-40-44(59)56-49(46(61)62)25-31(49)14-10-5-4-6-11-15-36(45(60)57(40)26-34)53-47(63)55-42(29-12-8-7-9-13-29)43(58)30-16-18-32(50)19-17-30/h10,14,16-22,24,27-29,31,34,36,40,42H,4-9,11-13,15,23,25-26H2,1-3H3,(H,51,54)(H,56,59)(H,61,62)(H2,53,55,63)/t31?,34-,36+,40+,42+,49-/m1/s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid?

(1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid has a molecular weight of 924.11 g/mol, XLogP of 7.65, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,18R)-14-[[(1S)-1-cyclohexyl-2-(4-fluorophenyl)-2-oxoethyl]carbamoylamino]-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-ene-4-carboxylic acid is sourced from PubChem (CID 91379241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).