methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate

C26H30N4O6S2 — CID 22120822

IUPACmethyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)C(NC(=O)C(CCc1ccccc1)CSC(C)=O)c1ccc(Cn2cc(C(=O)OC)nn2)s1
InChIInChI=1S/C26H30N4O6S2/c1-4-36-26(34)23(22-13-12-20(38-22)14-30-15-21(28-29-30)25(33)35-3)27-24(32)19(16-37-17(2)31)11-10-18-8-6-5-7-9-18/h5-9,12-13,15,19,23H,4,10-11,14,16H2,1-3H3,(H,27,32)
InChIKeyNBUCRRSKKYBCET-UHFFFAOYSA-N
MW558.68 g/mol
LogP3.42
Rot. Bonds13

About methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate

methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate (PubChem CID 22120822) has the molecular formula C26H30N4O6S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate
PubChem CID22120822
Molecular FormulaC26H30N4O6S2
Molecular Weight558.68 g/mol
Exact Mass558.16
IUPAC Namemethyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)C(NC(=O)C(CCc1ccccc1)CSC(C)=O)c1ccc(Cn2cc(C(=O)OC)nn2)s1
InChIInChI=1S/C26H30N4O6S2/c1-4-36-26(34)23(22-13-12-20(38-22)14-30-15-21(28-29-30)25(33)35-3)27-24(32)19(16-37-17(2)31)11-10-18-8-6-5-7-9-18/h5-9,12-13,15,19,23H,4,10-11,14,16H2,1-3H3,(H,27,32)
InChIKeyNBUCRRSKKYBCET-UHFFFAOYSA-N
XLogP3.42
TPSA129.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate (CID 22120822) is methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)C(NC(=O)C(CCc1ccccc1)CSC(C)=O)c1ccc(Cn2cc(C(=O)OC)nn2)s1.
What is the InChIKey of methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is NBUCRRSKKYBCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S2/c1-4-36-26(34)23(22-13-12-20(38-22)14-30-15-21(28-29-30)25(33)35-3)27-24(32)19(16-37-17(2)31)11-10-18-8-6-5-7-9-18/h5-9,12-13,15,19,23H,4,10-11,14,16H2,1-3H3,(H,27,32).
What are the key properties of methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 3.42, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 22120822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).