[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C24H31N3O6S — CID 55934854

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1cccs1
InChIInChI=1S/C24H31N3O6S/c28-17-7-19(21(30)33-13-20(29)26-23(32)25-11-18-2-1-3-34-18)27(12-17)22(31)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,14-17,19,28H,4-13H2,(H2,25,26,29,32)/t14?,15?,16?,17?,19-,24?/m0/s1
InChIKeyWRVBLMWIABETMR-XNXDUFOOSA-N
MW489.59 g/mol
LogP1.80
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55934854) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55934854
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1cccs1
InChIInChI=1S/C24H31N3O6S/c28-17-7-19(21(30)33-13-20(29)26-23(32)25-11-18-2-1-3-34-18)27(12-17)22(31)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,14-17,19,28H,4-13H2,(H2,25,26,29,32)/t14?,15?,16?,17?,19-,24?/m0/s1
InChIKeyWRVBLMWIABETMR-XNXDUFOOSA-N
XLogP1.80
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55936399
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943918
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944162
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794326
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944843
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
3-(4-chlorophenoxy)propyl (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55939161
(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 27933122
(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 39967337

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55934854) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WRVBLMWIABETMR-XNXDUFOOSA-N. The full InChI is InChI=1S/C24H31N3O6S/c28-17-7-19(21(30)33-13-20(29)26-23(32)25-11-18-2-1-3-34-18)27(12-17)22(31)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,14-17,19,28H,4-13H2,(H2,25,26,29,32)/t14?,15?,16?,17?,19-,24?/m0/s1.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55934854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).