(1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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

C46H60N8O9S3 — CID 91465977

About (1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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 91465977) has the molecular formula C46H60N8O9S3 and a molecular weight of 965.23 g/mol. Its IUPAC name is (1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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: 91465977
• Molecular Formula: C46H60N8O9S3
• Molecular Weight: 965.23 g/mol
• Exact Mass: 964.36
• IUPAC Name: (1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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](CN(C)S(=O)(=O)c5cccs5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C46H60N8O9S3/c1-27(2)47-44-50-35(26-65-44)34-22-37(31-18-17-29(62-7)20-33(31)48-34)63-30-21-36-40(55)52-46(42(57)58)23-28(46)14-11-9-8-10-12-15-32(41(56)54(36)24-30)49-43(59)51-38(45(3,4)5)25-53(6)66(60,61)39-16-13-19-64-39/h11,13-14,16-20,22,26-28,30,32,36,38H,8-10,12,15,21,23-25H2,1-7H3,(H,47,50)(H,52,55)(H,57,58)(H2,49,51,59)/t28?,30-,32+,36+,38-,46-/m1/s1
• InChIKey: KDRRLYBEWNQBEZ-VCDYWODMSA-N
• XLogP: 6.48
• TPSA: 221.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.23
LogP ≤ 5	6.48
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,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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 91465977) is (1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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](CN(C)S(=O)(=O)c5cccs5)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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 KDRRLYBEWNQBEZ-VCDYWODMSA-N. The full InChI is InChI=1S/C46H60N8O9S3/c1-27(2)47-44-50-35(26-65-44)34-22-37(31-18-17-29(62-7)20-33(31)48-34)63-30-21-36-40(55)52-46(42(57)58)23-28(46)14-11-9-8-10-12-15-32(41(56)54(36)24-30)49-43(59)51-38(45(3,4)5)25-53(6)66(60,61)39-16-13-19-64-39/h11,13-14,16-20,22,26-28,30,32,36,38H,8-10,12,15,21,23-25H2,1-7H3,(H,47,50)(H,52,55)(H,57,58)(H2,49,51,59)/t28?,30-,32+,36+,38-,46-/m1/s1.

What are the key properties of (1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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 965.23 g/mol, XLogP of 6.48, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,18R)-14-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]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 91465977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).