(1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

C41H57N9O9S2 — CID 11182105

About (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid

(1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (PubChem CID 11182105) has the molecular formula C41H57N9O9S2 and a molecular weight of 884.09 g/mol. Its IUPAC name is (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• PubChem CID: 11182105
• Molecular Formula: C41H57N9O9S2
• Molecular Weight: 884.09 g/mol
• Exact Mass: 883.37
• IUPAC Name: (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@@H](C)CN5CCN(C)S5(=O)=O)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C41H57N9O9S2/c1-24(2)42-40-46-33(23-60-40)32-19-35(29-14-13-27(58-5)17-31(29)44-32)59-28-18-34-36(51)47-41(38(53)54)20-26(41)11-9-7-6-8-10-12-30(37(52)50(34)22-28)45-39(55)43-25(3)21-49-16-15-48(4)61(49,56)57/h13-14,17,19,23-26,28,30,34H,6-12,15-16,18,20-22H2,1-5H3,(H,42,46)(H,47,51)(H,53,54)(H2,43,45,55)/t25-,26?,28+,30-,34-,41+/m0/s1
• InChIKey: SXFSTBCDVNOWHD-MPAHZGNNSA-N
• XLogP: 3.79
• TPSA: 224.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.09
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The IUPAC name of (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid (CID 11182105) is (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid.

What is the SMILES notation for (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The canonical SMILES for (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@@H](C)CN5CCN(C)S5(=O)=O)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

The InChIKey is SXFSTBCDVNOWHD-MPAHZGNNSA-N. The full InChI is InChI=1S/C41H57N9O9S2/c1-24(2)42-40-46-33(23-60-40)32-19-35(29-14-13-27(58-5)17-31(29)44-32)59-28-18-34-36(51)47-41(38(53)54)20-26(41)11-9-7-6-8-10-12-30(37(52)50(34)22-28)45-39(55)43-25(3)21-49-16-15-48(4)61(49,56)57/h13-14,17,19,23-26,28,30,34H,6-12,15-16,18,20-22H2,1-5H3,(H,42,46)(H,47,51)(H,53,54)(H2,43,45,55)/t25-,26?,28+,30-,34-,41+/m0/s1.

What are the key properties of (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid?

(1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid has a molecular weight of 884.09 g/mol, XLogP of 3.79, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-[[(2S)-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)propan-2-yl]carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid is sourced from PubChem (CID 11182105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).