[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C24H30N2O7S — CID 55936399

IUPAC[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N2O7S/c1-32-22(30)20-17(2-3-34-20)25-19(28)12-33-21(29)18-7-16(27)11-26(18)23(31)24-8-13-4-14(9-24)6-15(5-13)10-24/h2-3,13-16,18,27H,4-12H2,1H3,(H,25,28)/t13?,14?,15?,16?,18-,24?/m0/s1
InChIKeyJSYWMDDBXDMWOQ-MEQWJPHQSA-N
MW490.58 g/mol
LogP2.19
Rot. Bonds6

About [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55936399) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55936399
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H30N2O7S/c1-32-22(30)20-17(2-3-34-20)25-19(28)12-33-21(29)18-7-16(27)11-26(18)23(31)24-8-13-4-14(9-24)6-15(5-13)10-24/h2-3,13-16,18,27H,4-12H2,1H3,(H,25,28)/t13?,14?,15?,16?,18-,24?/m0/s1
InChIKeyJSYWMDDBXDMWOQ-MEQWJPHQSA-N
XLogP2.19
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943928
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943918
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944162
(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 27933122
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944843
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934854
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate
CID 36670376
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934855

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55936399) is [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)c1sccc1NC(=O)COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JSYWMDDBXDMWOQ-MEQWJPHQSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-32-22(30)20-17(2-3-34-20)25-19(28)12-33-21(29)18-7-16(27)11-26(18)23(31)24-8-13-4-14(9-24)6-15(5-13)10-24/h2-3,13-16,18,27H,4-12H2,1H3,(H,25,28)/t13?,14?,15?,16?,18-,24?/m0/s1.
What are the key properties of [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55936399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).