diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C30H39N5O7S2 — CID 99657126

IUPACdiethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C30H39N5O7S2/c1-7-10-15-35-22(17-31-23(36)16-20-11-13-21(40-6)14-12-20)33-34-30(35)43-19(5)26(37)32-27-24(28(38)41-8-2)18(4)25(44-27)29(39)42-9-3/h11-14,19H,7-10,15-17H2,1-6H3,(H,31,36)(H,32,37)/t19-/m1/s1
InChIKeyUUIJTVUMQPTKSO-LJQANCHMSA-N
MW645.80 g/mol
LogP4.79
Rot. Bonds16

About diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 99657126) has the molecular formula C30H39N5O7S2 and a molecular weight of 645.80 g/mol. Its IUPAC name is diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID99657126
Molecular FormulaC30H39N5O7S2
Molecular Weight645.80 g/mol
Exact Mass645.23
IUPAC Namediethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C30H39N5O7S2/c1-7-10-15-35-22(17-31-23(36)16-20-11-13-21(40-6)14-12-20)33-34-30(35)43-19(5)26(37)32-27-24(28(38)41-8-2)18(4)25(44-27)29(39)42-9-3/h11-14,19H,7-10,15-17H2,1-6H3,(H,31,36)(H,32,37)/t19-/m1/s1
InChIKeyUUIJTVUMQPTKSO-LJQANCHMSA-N
XLogP4.79
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

diethyl 5-[[(2R)-2-[[4-cyclohexyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657127
diethyl 5-[[(2R)-2-[[4-butyl-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99661215
diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
CID 99657100
diethyl 5-[2-[[5-[[(3-methoxybenzoyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3286686
diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-phenoxyacetyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99666829
diethyl 5-[2-[[4-benzyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4199802
diethyl 5-[[(2S)-2-[[4-benzyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99657477
diethyl 5-[2-[[5-[(furan-2-carbonylamino)methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5218861
diethyl 3-methyl-5-[[(2R)-2-[[4-(2-phenylethyl)-5-[(thiophene-2-carbonylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
CID 99657108
diethyl 5-[[2-[[5-[[(4-butoxybenzoyl)amino]methyl]-4-butyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3583572
diethyl 5-[[(2R)-2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 99656797
diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 98141933

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 99657126) is diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is UUIJTVUMQPTKSO-LJQANCHMSA-N. The full InChI is InChI=1S/C30H39N5O7S2/c1-7-10-15-35-22(17-31-23(36)16-20-11-13-21(40-6)14-12-20)33-34-30(35)43-19(5)26(37)32-27-24(28(38)41-8-2)18(4)25(44-27)29(39)42-9-3/h11-14,19H,7-10,15-17H2,1-6H3,(H,31,36)(H,32,37)/t19-/m1/s1.
What are the key properties of diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 645.80 g/mol, XLogP of 4.79, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(2R)-2-[[4-butyl-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 99657126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).