tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate

C40H43F2N8O7S+ — CID 90882973

About tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate

tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate (PubChem CID 90882973) has the molecular formula C40H43F2N8O7S+ and a molecular weight of 817.90 g/mol. Its IUPAC name is tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate
• PubChem CID: 90882973
• Molecular Formula: C40H43F2N8O7S+
• Molecular Weight: 817.90 g/mol
• Exact Mass: 817.29
• IUPAC Name: tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate
• SMILES: CC(=O)OC(c1cccnc1NC(=O)OCC[N+]1(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1)N(C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H42F2N8O7S/c1-25(36-47-33(21-58-36)28-11-9-27(19-43)10-12-28)40(54,31-18-29(41)13-14-32(31)42)22-50(24-44-23-46-50)16-17-55-38(53)48-35-30(8-7-15-45-35)37(56-26(2)51)49(6)20-34(52)57-39(3,4)5/h7-15,18,21,23-25,37,54H,16-17,20,22H2,1-6H3/p+1/t25-,37?,40+,50?/m0/s1
• InChIKey: MKNGKCQKBFCNQG-RZHYFACESA-O
• XLogP: 6.23
• TPSA: 188.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.90
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate?

The IUPAC name of tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate (CID 90882973) is tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate?

The canonical SMILES for tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate is CC(=O)OC(c1cccnc1NC(=O)OCC[N+]1(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)C=NC=N1)N(C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate?

The InChIKey is MKNGKCQKBFCNQG-RZHYFACESA-O. The full InChI is InChI=1S/C40H42F2N8O7S/c1-25(36-47-33(21-58-36)28-11-9-27(19-43)10-12-28)40(54,31-18-29(41)13-14-32(31)42)22-50(24-44-23-46-50)16-17-55-38(53)48-35-30(8-7-15-45-35)37(56-26(2)51)49(6)20-34(52)57-39(3,4)5/h7-15,18,21,23-25,37,54H,16-17,20,22H2,1-6H3/p+1/t25-,37?,40+,50?/m0/s1.

What are the key properties of tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate?

tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate has a molecular weight of 817.90 g/mol, XLogP of 6.23, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[acetyloxy-[2-[2-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-1-ium-1-yl]ethoxycarbonylamino]-3-pyridinyl]methyl]-methylamino]acetate is sourced from PubChem (CID 90882973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).