[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate

C25H40N2O4 — CID 8632735

IUPAC[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C25H40N2O4/c1-17(2)22(23(29)31-16-21(28)27-8-6-4-3-5-7-9-27)26-24(30)25-13-18-10-19(14-25)12-20(11-18)15-25/h17-20,22H,3-16H2,1-2H3,(H,26,30)/t18?,19?,20?,22-,25?/m0/s1
InChIKeyIEIUDHOUZPAGJK-LFCNWEHWSA-N
MW432.61 g/mol
LogP3.68
Rot. Bonds6

About [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate

[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate (PubChem CID 8632735) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
PubChem CID8632735
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Name[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)N1CCCCCCC1
InChIInChI=1S/C25H40N2O4/c1-17(2)22(23(29)31-16-21(28)27-8-6-4-3-5-7-9-27)26-24(30)25-13-18-10-19(14-25)12-20(11-18)15-25/h17-20,22H,3-16H2,1-2H3,(H,26,30)/t18?,19?,20?,22-,25?/m0/s1
InChIKeyIEIUDHOUZPAGJK-LFCNWEHWSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 40896819
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]adamantane-1-carboxamide
CID 7149964
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 7442541
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564710
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119486976
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
N-[(2S)-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-2-yl]adamantane-1-carboxamide
CID 46115453
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 8960299
N-[2-oxo-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]ethyl]adamantane-1-carboxamide
CID 51122491

Frequently Asked Questions

What is the IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate (CID 8632735) is [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)N1CCCCCCC1.
What is the InChIKey of [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
The InChIKey is IEIUDHOUZPAGJK-LFCNWEHWSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-17(2)22(23(29)31-16-21(28)27-8-6-4-3-5-7-9-27)26-24(30)25-13-18-10-19(14-25)12-20(11-18)15-25/h17-20,22H,3-16H2,1-2H3,(H,26,30)/t18?,19?,20?,22-,25?/m0/s1.
What are the key properties of [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate?
[2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate has a molecular weight of 432.61 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azocan-1-yl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 8632735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).