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

C28H34N4O6S2 — CID 22120856

IUPACmethyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)C(c1ccc(Cn2cc(C(=O)OC)nn2)s1)N(CC)C(=O)C(CCc1ccccc1)CSC(C)=O
InChIInChI=1S/C28H34N4O6S2/c1-5-32(26(34)21(18-39-19(3)33)13-12-20-10-8-7-9-11-20)25(28(36)38-6-2)24-15-14-22(40-24)16-31-17-23(29-30-31)27(35)37-4/h7-11,14-15,17,21,25H,5-6,12-13,16,18H2,1-4H3
InChIKeyZXFXGMXNRNSANA-UHFFFAOYSA-N
MW586.74 g/mol
LogP4.16
Rot. Bonds14

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

methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate (PubChem CID 22120856) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate
PubChem CID22120856
Molecular FormulaC28H34N4O6S2
Molecular Weight586.74 g/mol
Exact Mass586.19
IUPAC Namemethyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)C(c1ccc(Cn2cc(C(=O)OC)nn2)s1)N(CC)C(=O)C(CCc1ccccc1)CSC(C)=O
InChIInChI=1S/C28H34N4O6S2/c1-5-32(26(34)21(18-39-19(3)33)13-12-20-10-8-7-9-11-20)25(28(36)38-6-2)24-15-14-22(40-24)16-31-17-23(29-30-31)27(35)37-4/h7-11,14-15,17,21,25H,5-6,12-13,16,18H2,1-4H3
InChIKeyZXFXGMXNRNSANA-UHFFFAOYSA-N
XLogP4.16
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 54.16
H-Bond Donors ≤ 50
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]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate (CID 22120856) is methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-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]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)C(c1ccc(Cn2cc(C(=O)OC)nn2)s1)N(CC)C(=O)C(CCc1ccccc1)CSC(C)=O.
What is the InChIKey of methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is ZXFXGMXNRNSANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-5-32(26(34)21(18-39-19(3)33)13-12-20-10-8-7-9-11-20)25(28(36)38-6-2)24-15-14-22(40-24)16-31-17-23(29-30-31)27(35)37-4/h7-11,14-15,17,21,25H,5-6,12-13,16,18H2,1-4H3.
What are the key properties of methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate?
methyl 1-[[5-[1-[[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 586.74 g/mol, XLogP of 4.16, 14 rotatable bonds, 0 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]-ethylamino]-2-ethoxy-2-oxoethyl]thiophen-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 22120856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).