(2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid

C49H51Cl2F2N6O9S+ — CID 118114247

About (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid

(2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 118114247) has the molecular formula C49H51Cl2F2N6O9S+ and a molecular weight of 1008.95 g/mol. Its IUPAC name is (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid
• PubChem CID: 118114247
• Molecular Formula: C49H51Cl2F2N6O9S+
• Molecular Weight: 1008.95 g/mol
• Exact Mass: 1007.28
• IUPAC Name: (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid
• SMILES: Cn1nc(C(=O)N2CCS[C@]2(C(=O)O)[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
• InChI: InChI=1S/C49H50Cl2F2N6O9S/c1-56-34(28-65-35-9-5-8-33(20-35)44(31-6-3-2-4-7-31)54-48(63)68-43-26-57-16-14-30(43)15-17-57)22-40(55-56)45(60)59-18-19-69-49(59,46(61)62)37(23-36-38(50)24-58(64)25-39(36)51)32-12-13-41(67-47(52)53)42(21-32)66-27-29-10-11-29/h2-9,12-13,20-22,24-25,29-30,37,43-44,47H,10-11,14-19,23,26-28H2,1H3,(H2-,54,61,62,63,64)/p+1/t37-,43-,44-,49-/m0/s1
• InChIKey: YKJGWLATHVAMFV-FYSVUZOXSA-O
• XLogP: 8.13
• TPSA: 168.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.95
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid?

The IUPAC name of (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid (CID 118114247) is (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid?

The canonical SMILES for (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid is Cn1nc(C(=O)N2CCS[C@]2(C(=O)O)[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.

What is the InChIKey of (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid?

The InChIKey is YKJGWLATHVAMFV-FYSVUZOXSA-O. The full InChI is InChI=1S/C49H50Cl2F2N6O9S/c1-56-34(28-65-35-9-5-8-33(20-35)44(31-6-3-2-4-7-31)54-48(63)68-43-26-57-16-14-30(43)15-17-57)22-40(55-56)45(60)59-18-19-69-49(59,46(61)62)37(23-36-38(50)24-58(64)25-39(36)51)32-12-13-41(67-47(52)53)42(21-32)66-27-29-10-11-29/h2-9,12-13,20-22,24-25,29-30,37,43-44,47H,10-11,14-19,23,26-28H2,1H3,(H2-,54,61,62,63,64)/p+1/t37-,43-,44-,49-/m0/s1.

What are the key properties of (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid?

(2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 1008.95 g/mol, XLogP of 8.13, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-1-methylpyrazole-3-carbonyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 118114247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).