[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate

C31H32Cl2F2N4O10S — CID 71541890

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate (PubChem CID 71541890) has the molecular formula C31H32Cl2F2N4O10S and a molecular weight of 761.58 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate
• PubChem CID: 71541890
• Molecular Formula: C31H32Cl2F2N4O10S
• Molecular Weight: 761.58 g/mol
• Exact Mass: 760.12
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate
• SMILES: COc1ccc(C(=O)NCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(N)=O)S(C)(=O)=O
• InChI: InChI=1S/C31H32Cl2F2N4O10S/c1-46-24-7-6-19(9-23(24)39(15-28(36)40)50(2,44)45)30(42)37-12-29(41)48-26(11-20-21(32)13-38(43)14-22(20)33)18-5-8-25(49-31(34)35)27(10-18)47-16-17-3-4-17/h5-10,13-14,17,26,31H,3-4,11-12,15-16H2,1-2H3,(H2,36,40)(H,37,42)/t26-/m0/s1
• InChIKey: AHEWBZZSGAJODO-SANMLTNESA-N
• XLogP: 3.53
• TPSA: 190.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate (CID 71541890) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate is COc1ccc(C(=O)NCC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CC(N)=O)S(C)(=O)=O.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate?

The InChIKey is AHEWBZZSGAJODO-SANMLTNESA-N. The full InChI is InChI=1S/C31H32Cl2F2N4O10S/c1-46-24-7-6-19(9-23(24)39(15-28(36)40)50(2,44)45)30(42)37-12-29(41)48-26(11-20-21(32)13-38(43)14-22(20)33)18-5-8-25(49-31(34)35)27(10-18)47-16-17-3-4-17/h5-10,13-14,17,26,31H,3-4,11-12,15-16H2,1-2H3,(H2,36,40)(H,37,42)/t26-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate has a molecular weight of 761.58 g/mol, XLogP of 3.53, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-4-methoxybenzoyl]amino]acetate is sourced from PubChem (CID 71541890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).