(1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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

C48H60N8O9S2 — CID 15975454

About (1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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 15975454) has the molecular formula C48H60N8O9S2 and a molecular weight of 957.19 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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: 15975454
• Molecular Formula: C48H60N8O9S2
• Molecular Weight: 957.19 g/mol
• Exact Mass: 956.39
• IUPAC Name: (1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)c5ccccc5)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C48H60N8O9S2/c1-29(2)49-47-53-40(28-66-47)38-24-42(35-21-20-32(64-4)22-37(35)50-38)65-33-23-41-43(57)54-48(45(59)60)25-31(48)16-9-6-5-7-12-19-36(44(58)56(41)26-33)51-46(61)52-39(30-14-13-15-30)27-55(3)67(62,63)34-17-10-8-11-18-34/h8-11,16-18,20-22,24,28-31,33,36,39,41H,5-7,12-15,19,23,25-27H2,1-4H3,(H,49,53)(H,54,57)(H,59,60)(H2,51,52,61)/b16-9-/t31?,33-,36-,39-,41+,48-/m1/s1
• InChIKey: IQAIXXSKWCLHJL-QLWCEDFLSA-N
• XLogP: 6.17
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.19
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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 15975454) is (1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)c5ccccc5)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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 IQAIXXSKWCLHJL-QLWCEDFLSA-N. The full InChI is InChI=1S/C48H60N8O9S2/c1-29(2)49-47-53-40(28-66-47)38-24-42(35-21-20-32(64-4)22-37(35)50-38)65-33-23-41-43(57)54-48(45(59)60)25-31(48)16-9-6-5-7-12-19-36(44(58)56(41)26-33)51-46(61)52-39(30-14-13-15-30)27-55(3)67(62,63)34-17-10-8-11-18-34/h8-11,16-18,20-22,24,28-31,33,36,39,41H,5-7,12-15,19,23,25-27H2,1-4H3,(H,49,53)(H,54,57)(H,59,60)(H2,51,52,61)/b16-9-/t31?,33-,36-,39-,41+,48-/m1/s1.

What are the key properties of (1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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 957.19 g/mol, XLogP of 6.17, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14R,18R)-14-[[(1S)-2-[benzenesulfonyl(methyl)amino]-1-cyclobutylethyl]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 15975454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).