3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate

C44H50N2O8S2 — CID 157087207

IUPAC3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(=O)CC1C1CCCCC1.COC(=O)c1sc(-c2ccccc2)cc1NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C23H25NO4S.C21H25NO4S/c1-28-23(27)22-19(14-20(29-22)16-10-6-3-7-11-16)24-18(12-17(25)13-21(24)26)15-8-4-2-5-9-15;1-26-21(25)20-17(12-18(27-20)15-10-6-3-7-11-15)22-16(13-19(23)24)14-8-4-2-5-9-14/h3,6-7,10-11,14-15,18H,2,4-5,8-9,12-13H2,1H3;3,6-7,10-12,14,16,22H,2,4-5,8-9,13H2,1H3,(H,23,24)
InChIKeyAEFPGDQYXOQAFH-UHFFFAOYSA-N
MW799.02 g/mol
LogP9.88
Rot. Bonds11

About 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate

3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate (PubChem CID 157087207) has the molecular formula C44H50N2O8S2 and a molecular weight of 799.02 g/mol. Its IUPAC name is 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
PubChem CID157087207
Molecular FormulaC44H50N2O8S2
Molecular Weight799.02 g/mol
Exact Mass798.30
IUPAC Name3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(=O)CC1C1CCCCC1.COC(=O)c1sc(-c2ccccc2)cc1NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C23H25NO4S.C21H25NO4S/c1-28-23(27)22-19(14-20(29-22)16-10-6-3-7-11-16)24-18(12-17(25)13-21(24)26)15-8-4-2-5-9-15;1-26-21(25)20-17(12-18(27-20)15-10-6-3-7-11-15)22-16(13-19(23)24)14-8-4-2-5-9-14/h3,6-7,10-11,14-15,18H,2,4-5,8-9,12-13H2,1H3;3,6-7,10-12,14,16,22H,2,4-5,8-9,13H2,1H3,(H,23,24)
InChIKeyAEFPGDQYXOQAFH-UHFFFAOYSA-N
XLogP9.88
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 59.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
The IUPAC name of 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate (CID 157087207) is 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
The canonical SMILES for 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(=O)CC1C1CCCCC1.COC(=O)c1sc(-c2ccccc2)cc1NC(CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
The InChIKey is AEFPGDQYXOQAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S.C21H25NO4S/c1-28-23(27)22-19(14-20(29-22)16-10-6-3-7-11-16)24-18(12-17(25)13-21(24)26)15-8-4-2-5-9-15;1-26-21(25)20-17(12-18(27-20)15-10-6-3-7-11-15)22-16(13-19(23)24)14-8-4-2-5-9-14/h3,6-7,10-11,14-15,18H,2,4-5,8-9,12-13H2,1H3;3,6-7,10-12,14,16,22H,2,4-5,8-9,13H2,1H3,(H,23,24).
What are the key properties of 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate?
3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate has a molecular weight of 799.02 g/mol, XLogP of 9.88, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]propanoic acid;methyl 3-(2-cyclohexyl-4,6-dioxopiperidin-1-yl)-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 157087207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).