propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C26H31N5O4S — CID 126135126

IUPACpropyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2CC)c1
InChIInChI=1S/C26H31N5O4S/c1-5-13-35-25(34)20-11-8-12-21(15-20)28-22(32)16-36-26-30-29-23(31(26)6-2)18(4)27-24(33)19-10-7-9-17(3)14-19/h7-12,14-15,18H,5-6,13,16H2,1-4H3,(H,27,33)(H,28,32)/t18-/m1/s1
InChIKeyGWZQBIFMGOZQKK-GOSISDBHSA-N
MW509.63 g/mol
LogP4.40
Rot. Bonds11

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

propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126135126) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126135126
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Namepropyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2CC)c1
InChIInChI=1S/C26H31N5O4S/c1-5-13-35-25(34)20-11-8-12-21(15-20)28-22(32)16-36-26-30-29-23(31(26)6-2)18(4)27-24(33)19-10-7-9-17(3)14-19/h7-12,14-15,18H,5-6,13,16H2,1-4H3,(H,27,33)(H,28,32)/t18-/m1/s1
InChIKeyGWZQBIFMGOZQKK-GOSISDBHSA-N
XLogP4.40
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-[[2-[[4-ethyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129857
4-[[2-[[4-ethyl-5-[(1S)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2194515
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126138030
propyl 3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126143935
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 1021726
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220
N-[(1S)-1-[5-[2-(4-chloro-3-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 41245232
3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124631094
propyl 3-[[2-[[5-[(1S)-1-[(2-methylbenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363305
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126143157
propyl 3-[[2-[[5-[(1R)-1-[(2-chlorobenzoyl)amino]-2-methylpropyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126360717
N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126132037

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126135126) is propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2CC)c1.
What is the InChIKey of propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is GWZQBIFMGOZQKK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-5-13-35-25(34)20-11-8-12-21(15-20)28-22(32)16-36-26-30-29-23(31(26)6-2)18(4)27-24(33)19-10-7-9-17(3)14-19/h7-12,14-15,18H,5-6,13,16H2,1-4H3,(H,27,33)(H,28,32)/t18-/m1/s1.
What are the key properties of propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 509.63 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-[[4-ethyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126135126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).