ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C33H39N5O4S — CID 23993215

IUPACethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2CCc2ccccc2)cc1
InChIInChI=1S/C33H39N5O4S/c1-2-42-30(40)26-8-10-27(11-9-26)35-29(39)21-43-32-37-36-28(38(32)13-12-22-6-4-3-5-7-22)20-34-31(41)33-17-23-14-24(18-33)16-25(15-23)19-33/h3-11,23-25H,2,12-21H2,1H3,(H,34,41)(H,35,39)
InChIKeyZBVUFUYFTGHDFH-UHFFFAOYSA-N
MW601.77 g/mol
LogP5.26
Rot. Bonds12

About ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 23993215) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID23993215
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Nameethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2CCc2ccccc2)cc1
InChIInChI=1S/C33H39N5O4S/c1-2-42-30(40)26-8-10-27(11-9-26)35-29(39)21-43-32-37-36-28(38(32)13-12-22-6-4-3-5-7-22)20-34-31(41)33-17-23-14-24(18-33)16-25(15-23)19-33/h3-11,23-25H,2,12-21H2,1H3,(H,34,41)(H,35,39)
InChIKeyZBVUFUYFTGHDFH-UHFFFAOYSA-N
XLogP5.26
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-[[5-[(2S)-butan-2-yl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 41048642
ethyl 4-[[2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1162626
ethyl 2-[[2-[[5-[[(2-phenylacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4290513
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4014630
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
ethyl 3-[[2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1146557
N-[[4-butyl-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 23903977
ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 20902279
diethyl 3-methyl-5-[[2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 4306418
ethyl 4-[[2-[[5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363412
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 23993215) is ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2CCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZBVUFUYFTGHDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-2-42-30(40)26-8-10-27(11-9-26)35-29(39)21-43-32-37-36-28(38(32)13-12-22-6-4-3-5-7-22)20-34-31(41)33-17-23-14-24(18-33)16-25(15-23)19-33/h3-11,23-25H,2,12-21H2,1H3,(H,34,41)(H,35,39).
What are the key properties of ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 601.77 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 23993215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).