methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H27Cl2N5O4S — CID 126357309

IUPACmethyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C25H27Cl2N5O4S/c1-5-32-22(21(14(2)3)29-23(34)16-8-11-18(26)19(27)12-16)30-31-25(32)37-13-20(33)28-17-9-6-15(7-10-17)24(35)36-4/h6-12,14,21H,5,13H2,1-4H3,(H,28,33)(H,29,34)/t21-/m1/s1
InChIKeyXUBOOMJAZCIQCC-OAQYLSRUSA-N
MW564.50 g/mol
LogP5.25
Rot. Bonds10

About methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126357309) has the molecular formula C25H27Cl2N5O4S and a molecular weight of 564.50 g/mol. Its IUPAC name is methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126357309
Molecular FormulaC25H27Cl2N5O4S
Molecular Weight564.50 g/mol
Exact Mass563.12
IUPAC Namemethyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C25H27Cl2N5O4S/c1-5-32-22(21(14(2)3)29-23(34)16-8-11-18(26)19(27)12-16)30-31-25(32)37-13-20(33)28-17-9-6-15(7-10-17)24(35)36-4/h6-12,14,21H,5,13H2,1-4H3,(H,28,33)(H,29,34)/t21-/m1/s1
InChIKeyXUBOOMJAZCIQCC-OAQYLSRUSA-N
XLogP5.25
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[[4-ethyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129669
N-[(1S)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165268
3,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126362087
methyl 4-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363240
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126359474
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126355154
3,4-dichloro-N-[(1R)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126349147
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126360963
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126144767
3,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356356
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126357487

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126357309) is methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is XUBOOMJAZCIQCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4S/c1-5-32-22(21(14(2)3)29-23(34)16-8-11-18(26)19(27)12-16)30-31-25(32)37-13-20(33)28-17-9-6-15(7-10-17)24(35)36-4/h6-12,14,21H,5,13H2,1-4H3,(H,28,33)(H,29,34)/t21-/m1/s1.
What are the key properties of methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 564.50 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-[(1R)-1-[(3,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126357309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).