(1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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

C49H56N8O9S — CID 163665362

About (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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 163665362) has the molecular formula C49H56N8O9S and a molecular weight of 933.10 g/mol. Its IUPAC name is (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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: 163665362
• Molecular Formula: C49H56N8O9S
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.39
• IUPAC Name: (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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(OC3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)NC(CN5C(=O)c6ccccc6C5=O)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H56N8O9S/c1-27(2)50-48-54-39(26-67-48)37-22-41(34-19-18-30(65-3)20-36(34)51-37)66-31-21-40-42(58)55-49(46(62)63)23-29(49)14-7-5-4-6-8-17-35(45(61)56(40)24-31)52-47(64)53-38(28-12-11-13-28)25-57-43(59)32-15-9-10-16-33(32)44(57)60/h7,9-10,14-16,18-20,22,26-29,31,35,38,40H,4-6,8,11-13,17,21,23-25H2,1-3H3,(H,50,54)(H,55,58)(H,62,63)(H2,52,53,64)/b14-7-/t29?,31?,35-,38?,40-,49+/m0/s1
• InChIKey: IXYRJLDMJHAHER-OZTCSXIKSA-N
• XLogP: 6.15
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.10
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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 163665362) is (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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(OC3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)NC(CN5C(=O)c6ccccc6C5=O)C5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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 IXYRJLDMJHAHER-OZTCSXIKSA-N. The full InChI is InChI=1S/C49H56N8O9S/c1-27(2)50-48-54-39(26-67-48)37-22-41(34-19-18-30(65-3)20-36(34)51-37)66-31-21-40-42(58)55-49(46(62)63)23-29(49)14-7-5-4-6-8-17-35(45(61)56(40)24-31)52-47(64)53-38(28-12-11-13-28)25-57-43(59)32-15-9-10-16-33(32)44(57)60/h7,9-10,14-16,18-20,22,26-29,31,35,38,40H,4-6,8,11-13,17,21,23-25H2,1-3H3,(H,50,54)(H,55,58)(H,62,63)(H2,52,53,64)/b14-7-/t29?,31?,35-,38?,40-,49+/m0/s1.

What are the key properties of (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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 933.10 g/mol, XLogP of 6.15, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14S)-14-[[1-cyclobutyl-2-(1,3-dioxoisoindol-2-yl)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 163665362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).