(3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid

C46H69N9O9S2 — CID 149041943

About (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid

(3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid (PubChem CID 149041943) has the molecular formula C46H69N9O9S2 and a molecular weight of 956.25 g/mol. Its IUPAC name is (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid.

Molecular Properties

• Compound Name: (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid
• PubChem CID: 149041943
• Molecular Formula: C46H69N9O9S2
• Molecular Weight: 956.25 g/mol
• Exact Mass: 955.47
• IUPAC Name: (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid
• SMILES: CC[C@]1(C(=O)O)CCCCCCC[C@H](NC(=O)NC(CN2CCN(C(C)C)S2(=O)=O)C(C)(C)C)C(=O)N2C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)C[C@H]2C(=O)N1
• InChI: InChI=1S/C46H69N9O9S2/c1-10-46(42(58)59)19-15-13-11-12-14-16-33(49-43(60)51-39(45(6,7)8)26-53-20-21-55(29(4)5)66(53,61)62)41(57)54-25-31(23-37(54)40(56)52-46)64-38-24-35(36-27-65-44(50-36)47-28(2)3)48-34-22-30(63-9)17-18-32(34)38/h17-18,22,24,27-29,31,33,37,39H,10-16,19-21,23,25-26H2,1-9H3,(H,47,50)(H,52,56)(H,58,59)(H2,49,51,60)/t31-,33+,37+,39?,46-/m1/s1
• InChIKey: QHTJCZNWPDRUID-MFJGYRCSSA-N
• XLogP: 5.98
• TPSA: 224.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.25
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

The IUPAC name of (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid (CID 149041943) is (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid.

What is the SMILES notation for (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

The canonical SMILES for (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid is CC[C@]1(C(=O)O)CCCCCCC[C@H](NC(=O)NC(CN2CCN(C(C)C)S2(=O)=O)C(C)(C)C)C(=O)N2C[C@H](Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)C[C@H]2C(=O)N1.

What is the InChIKey of (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

The InChIKey is QHTJCZNWPDRUID-MFJGYRCSSA-N. The full InChI is InChI=1S/C46H69N9O9S2/c1-10-46(42(58)59)19-15-13-11-12-14-16-33(49-43(60)51-39(45(6,7)8)26-53-20-21-55(29(4)5)66(53,61)62)41(57)54-25-31(23-37(54)40(56)52-46)64-38-24-35(36-27-65-44(50-36)47-28(2)3)48-34-22-30(63-9)17-18-32(34)38/h17-18,22,24,27-29,31,33,37,39H,10-16,19-21,23,25-26H2,1-9H3,(H,47,50)(H,52,56)(H,58,59)(H2,49,51,60)/t31-,33+,37+,39?,46-/m1/s1.

What are the key properties of (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid?

(3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid has a molecular weight of 956.25 g/mol, XLogP of 5.98, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11R,14S,16R)-3-[[1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-11-ethyl-16-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadecane-11-carboxylic acid is sourced from PubChem (CID 149041943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).