(1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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

C49H63N9O9S2 — CID 15974034

About (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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 15974034) has the molecular formula C49H63N9O9S2 and a molecular weight of 986.23 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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: 15974034
• Molecular Formula: C49H63N9O9S2
• Molecular Weight: 986.23 g/mol
• Exact Mass: 985.42
• IUPAC Name: (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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)CC5/C=C\CCCCC[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c5ccccn5)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H63N9O9S2/c1-30(2)51-48-55-40(29-68-48)38-25-42(35-21-20-33(66-4)23-37(35)52-38)67-34-24-41-44(59)56-49(46(61)62)26-32(49)17-11-6-5-7-12-18-36(45(60)58(41)27-34)53-47(63)54-39(31-15-9-8-10-16-31)28-57(3)69(64,65)43-19-13-14-22-50-43/h11,13-14,17,19-23,25,29-32,34,36,39,41H,5-10,12,15-16,18,24,26-28H2,1-4H3,(H,51,55)(H,56,59)(H,61,62)(H2,53,54,63)/b17-11-/t32?,34-,36-,39-,41+,49-/m1/s1
• InChIKey: IQBQBANILXPZIN-RIFOIJMJSA-N
• XLogP: 6.35
• TPSA: 234.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.23
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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 15974034) is (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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)CC5/C=C\CCCCC[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c5ccccn5)C5CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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 IQBQBANILXPZIN-RIFOIJMJSA-N. The full InChI is InChI=1S/C49H63N9O9S2/c1-30(2)51-48-55-40(29-68-48)38-25-42(35-21-20-33(66-4)23-37(35)52-38)67-34-24-41-44(59)56-49(46(61)62)26-32(49)17-11-6-5-7-12-18-36(45(60)58(41)27-34)53-47(63)54-39(31-15-9-8-10-16-31)28-57(3)69(64,65)43-19-13-14-22-50-43/h11,13-14,17,19-23,25,29-32,34,36,39,41H,5-10,12,15-16,18,24,26-28H2,1-4H3,(H,51,55)(H,56,59)(H,61,62)(H2,53,54,63)/b17-11-/t32?,34-,36-,39-,41+,49-/m1/s1.

What are the key properties of (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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 986.23 g/mol, XLogP of 6.35, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclohexyl-2-[methyl(pyridin-2-ylsulfonyl)amino]ethyl]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 15974034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).