(1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclobutyl-2-[methyl(propan-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

C45H62N8O9S2 — CID 15977551

About (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclobutyl-2-[methyl(propan-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-cyclobutyl-2-[methyl(propan-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 15977551) has the molecular formula C45H62N8O9S2 and a molecular weight of 923.17 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclobutyl-2-[methyl(propan-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-cyclobutyl-2-[methyl(propan-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: 15977551
• Molecular Formula: C45H62N8O9S2
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.41
• IUPAC Name: (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclobutyl-2-[methyl(propan-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)C(C)C)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C45H62N8O9S2/c1-26(2)46-44-50-37(25-63-44)35-21-39(32-18-17-30(61-6)19-34(32)47-35)62-31-20-38-40(54)51-45(42(56)57)22-29(45)15-10-8-7-9-11-16-33(41(55)53(38)23-31)48-43(58)49-36(28-13-12-14-28)24-52(5)64(59,60)27(3)4/h10,15,17-19,21,25-29,31,33,36,38H,7-9,11-14,16,20,22-24H2,1-6H3,(H,46,50)(H,51,54)(H,56,57)(H2,48,49,58)/b15-10-/t29?,31-,33-,36-,38+,45-/m1/s1
• InChIKey: JGSVMYZWVGRPFS-DMBZRZKGSA-N
• XLogP: 5.52
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	5.52
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)-1-cyclobutyl-2-[methyl(propan-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-cyclobutyl-2-[methyl(propan-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 15977551) is (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclobutyl-2-[methyl(propan-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-cyclobutyl-2-[methyl(propan-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-cyclobutyl-2-[methyl(propan-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)C(C)C)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclobutyl-2-[methyl(propan-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 JGSVMYZWVGRPFS-DMBZRZKGSA-N. The full InChI is InChI=1S/C45H62N8O9S2/c1-26(2)46-44-50-37(25-63-44)35-21-39(32-18-17-30(61-6)19-34(32)47-35)62-31-20-38-40(54)51-45(42(56)57)22-29(45)15-10-8-7-9-11-16-33(41(55)53(38)23-31)48-43(58)49-36(28-13-12-14-28)24-52(5)64(59,60)27(3)4/h10,15,17-19,21,25-29,31,33,36,38H,7-9,11-14,16,20,22-24H2,1-6H3,(H,46,50)(H,51,54)(H,56,57)(H2,48,49,58)/b15-10-/t29?,31-,33-,36-,38+,45-/m1/s1.

What are the key properties of (1S,4R,7Z,14R,18R)-14-[[(1S)-1-cyclobutyl-2-[methyl(propan-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-cyclobutyl-2-[methyl(propan-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 923.17 g/mol, XLogP of 5.52, 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)-1-cyclobutyl-2-[methyl(propan-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 15977551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).