propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C25H27Cl2N5O4S — CID 126157039

IUPACpropan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1
InChIInChI=1S/C25H27Cl2N5O4S/c1-13(2)21(29-23(34)18-9-8-16(26)11-19(18)27)22-30-25(32-31-22)37-12-20(33)28-17-7-5-6-15(10-17)24(35)36-14(3)4/h5-11,13-14,21H,12H2,1-4H3,(H,28,33)(H,29,34)(H,30,31,32)/t21-/m0/s1
InChIKeyDLVNLQCETWZDPQ-NRFANRHFSA-N
MW564.50 g/mol
LogP5.53
Rot. Bonds10

About propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126157039) has the molecular formula C25H27Cl2N5O4S and a molecular weight of 564.50 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126157039
Molecular FormulaC25H27Cl2N5O4S
Molecular Weight564.50 g/mol
Exact Mass563.12
IUPAC Namepropan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1
InChIInChI=1S/C25H27Cl2N5O4S/c1-13(2)21(29-23(34)18-9-8-16(26)11-19(18)27)22-30-25(32-31-22)37-12-20(33)28-17-7-5-6-15(10-17)24(35)36-14(3)4/h5-11,13-14,21H,12H2,1-4H3,(H,28,33)(H,29,34)(H,30,31,32)/t21-/m0/s1
InChIKeyDLVNLQCETWZDPQ-NRFANRHFSA-N
XLogP5.53
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

propyl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126175664
2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126175870
2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126170608
2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126168516
ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 126160983
methyl 3-[[2-[[5-[(1R)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126348517
N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126165908
methyl 3-[[2-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21382921
propan-2-yl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126369128
propan-2-yl 4-[[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17246108
N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178593
propan-2-yl 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 35798457

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126157039) is propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CC(C)OC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)c1.
What is the InChIKey of propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is DLVNLQCETWZDPQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4S/c1-13(2)21(29-23(34)18-9-8-16(26)11-19(18)27)22-30-25(32-31-22)37-12-20(33)28-17-7-5-6-15(10-17)24(35)36-14(3)4/h5-11,13-14,21H,12H2,1-4H3,(H,28,33)(H,29,34)(H,30,31,32)/t21-/m0/s1.
What are the key properties of propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 564.50 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126157039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).