(3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

C46H65N7O9S2 — CID 59005322

About (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid

(3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (PubChem CID 59005322) has the molecular formula C46H65N7O9S2 and a molecular weight of 924.20 g/mol. Its IUPAC name is (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.

Molecular Properties

• Compound Name: (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
• PubChem CID: 59005322
• Molecular Formula: C46H65N7O9S2
• Molecular Weight: 924.20 g/mol
• Exact Mass: 923.43
• IUPAC Name: (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CCC=CCCCCC[C@H](NC(=O)NC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C46H65N7O9S2/c1-29(2)47-44-51-37(27-63-44)36-25-39(32-20-19-30(61-6)23-35(32)48-36)62-31-24-38-40(54)49-34(42(56)57)18-14-11-9-7-8-10-13-17-33(41(55)53(38)26-31)50-43(58)52-46(21-15-12-16-22-46)28-64(59,60)45(3,4)5/h9,11,19-20,23,25,27,29,31,33-34,38H,7-8,10,12-18,21-22,24,26,28H2,1-6H3,(H,47,51)(H,49,54)(H,56,57)(H2,50,52,58)/t31-,33+,34+,38+/m1/s1
• InChIKey: XBCKWGQPWBDWIH-POPRTGOESA-N
• XLogP: 6.99
• TPSA: 218.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.20
LogP ≤ 5	6.99
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 (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The IUPAC name of (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid (CID 59005322) is (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid.

What is the SMILES notation for (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The canonical SMILES for (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@H](C(=O)O)CCC=CCCCCC[C@H](NC(=O)NC5(CS(=O)(=O)C(C)(C)C)CCCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

The InChIKey is XBCKWGQPWBDWIH-POPRTGOESA-N. The full InChI is InChI=1S/C46H65N7O9S2/c1-29(2)47-44-51-37(27-63-44)36-25-39(32-20-19-30(61-6)23-35(32)48-36)62-31-24-38-40(54)49-34(42(56)57)18-14-11-9-7-8-10-13-17-33(41(55)53(38)26-31)50-43(58)52-46(21-15-12-16-22-46)28-64(59,60)45(3,4)5/h9,11,19-20,23,25,27,29,31,33-34,38H,7-8,10,12-18,21-22,24,26,28H2,1-6H3,(H,47,51)(H,49,54)(H,56,57)(H2,50,52,58)/t31-,33+,34+,38+/m1/s1.

What are the key properties of (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid?

(3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid has a molecular weight of 924.20 g/mol, XLogP of 6.99, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S,18R)-3-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylic acid is sourced from PubChem (CID 59005322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).