[(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium

C41H47F2N8O7S+ — CID 170442013

IUPAC[(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium
SMILESC=[N+](/C=N\N(C)C[C@](O)(c1cc(F)ccc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1)C(C)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H47F2N8O7S/c1-26(37-47-34(23-59-37)29-14-12-28(20-44)13-15-29)41(55,32-19-31(42)16-17-33(32)43)24-50(8)46-25-49(7)27(2)57-39(54)51(9)36-30(11-10-18-45-36)22-56-35(52)21-48(6)38(53)58-40(3,4)5/h10-19,23,25-27,55H,7,21-22,24H2,1-6,8-9H3/q+1/b46-25-/t26-,27?,41+/m0/s1
InChIKeyOZNSJWHXGIEIAL-CYFFUQODSA-N
MW833.94 g/mol
LogP6.46
Rot. Bonds15

About [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium

[(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium (PubChem CID 170442013) has the molecular formula C41H47F2N8O7S+ and a molecular weight of 833.94 g/mol. Its IUPAC name is [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium.

Molecular Properties

Compound Name[(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium
PubChem CID170442013
Molecular FormulaC41H47F2N8O7S+
Molecular Weight833.94 g/mol
Exact Mass833.33
IUPAC Name[(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium
SMILESC=[N+](/C=N\N(C)C[C@](O)(c1cc(F)ccc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1)C(C)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H47F2N8O7S/c1-26(37-47-34(23-59-37)29-14-12-28(20-44)13-15-29)41(55,32-19-31(42)16-17-33(32)43)24-50(8)46-25-49(7)27(2)57-39(54)51(9)36-30(11-10-18-45-36)22-56-35(52)21-48(6)38(53)58-40(3,4)5/h10-19,23,25-27,55H,7,21-22,24H2,1-6,8-9H3/q+1/b46-25-/t26-,27?,41+/m0/s1
InChIKeyOZNSJWHXGIEIAL-CYFFUQODSA-N
XLogP6.46
TPSA173.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.94
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium?
The IUPAC name of [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium (CID 170442013) is [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium.
What is the SMILES notation for [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium?
The canonical SMILES for [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium is C=[N+](/C=N\N(C)C[C@](O)(c1cc(F)ccc1F)[C@@H](C)c1nc(-c2ccc(C#N)cc2)cs1)C(C)OC(=O)N(C)c1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium?
The InChIKey is OZNSJWHXGIEIAL-CYFFUQODSA-N. The full InChI is InChI=1S/C41H47F2N8O7S/c1-26(37-47-34(23-59-37)29-14-12-28(20-44)13-15-29)41(55,32-19-31(42)16-17-33(32)43)24-50(8)46-25-49(7)27(2)57-39(54)51(9)36-30(11-10-18-45-36)22-56-35(52)21-48(6)38(53)58-40(3,4)5/h10-19,23,25-27,55H,7,21-22,24H2,1-6,8-9H3/q+1/b46-25-/t26-,27?,41+/m0/s1.
What are the key properties of [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium?
[(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium has a molecular weight of 833.94 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-methylhydrazinylidene]methyl]-methylidene-[1-[methyl-[3-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]oxymethyl]-2-pyridinyl]carbamoyl]oxyethyl]azanium is sourced from PubChem (CID 170442013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).