[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium

C42H50F3N10O5S2+ — CID 162556604

IUPAC[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium
SMILESCC(C)c1nc(CN(C)C(=O)NC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)/C(O)=[NH+]/C(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C42H49F3N10O5S2/c1-27(2)38-48-32(25-61-38)22-53(3)40(58)50-34(20-36(56)54-16-17-55-35(23-54)51-52-39(55)42(43,44)45)37(57)47-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)49-41(59)60-24-33-21-46-26-62-33/h4-13,21,25-27,30-31,34H,14-20,22-24H2,1-3H3,(H,47,57)(H,49,59)(H,50,58)/p+1
InChIKeyYMLOICLYWGFZET-UHFFFAOYSA-O
MW896.05 g/mol
LogP5.24
Rot. Bonds18

About [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium

[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium (PubChem CID 162556604) has the molecular formula C42H50F3N10O5S2+ and a molecular weight of 896.05 g/mol. Its IUPAC name is [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium.

Molecular Properties

Compound Name[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium
PubChem CID162556604
Molecular FormulaC42H50F3N10O5S2+
Molecular Weight896.05 g/mol
Exact Mass895.34
IUPAC Name[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium
SMILESCC(C)c1nc(CN(C)C(=O)NC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)/C(O)=[NH+]/C(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C42H49F3N10O5S2/c1-27(2)38-48-32(25-61-38)22-53(3)40(58)50-34(20-36(56)54-16-17-55-35(23-54)51-52-39(55)42(43,44)45)37(57)47-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)49-41(59)60-24-33-21-46-26-62-33/h4-13,21,25-27,30-31,34H,14-20,22-24H2,1-3H3,(H,47,57)(H,49,59)(H,50,58)/p+1
InChIKeyYMLOICLYWGFZET-UHFFFAOYSA-O
XLogP5.24
TPSA181.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.05
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium?
The IUPAC name of [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium (CID 162556604) is [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium.
What is the SMILES notation for [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium?
The canonical SMILES for [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium is CC(C)c1nc(CN(C)C(=O)NC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)/C(O)=[NH+]/C(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium?
The InChIKey is YMLOICLYWGFZET-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H49F3N10O5S2/c1-27(2)38-48-32(25-61-38)22-53(3)40(58)50-34(20-36(56)54-16-17-55-35(23-54)51-52-39(55)42(43,44)45)37(57)47-30(18-28-10-6-4-7-11-28)14-15-31(19-29-12-8-5-9-13-29)49-41(59)60-24-33-21-46-26-62-33/h4-13,21,25-27,30-31,34H,14-20,22-24H2,1-3H3,(H,47,57)(H,49,59)(H,50,58)/p+1.
What are the key properties of [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium?
[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium has a molecular weight of 896.05 g/mol, XLogP of 5.24, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]-[1-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butylidene]azanium is sourced from PubChem (CID 162556604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).