5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid

C21H34N2O4 — CID 119234600

IUPAC5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCCC(=O)O
InChIInChI=1S/C21H34N2O4/c1-13(2)18(19(26)22-6-4-3-5-17(24)25)23-20(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16,18H,3-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyFFRFZUPWJPJULV-UHFFFAOYSA-N
MW378.51 g/mol
LogP2.71
Rot. Bonds9

About 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid

5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid (PubChem CID 119234600) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
PubChem CID119234600
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCCC(=O)O
InChIInChI=1S/C21H34N2O4/c1-13(2)18(19(26)22-6-4-3-5-17(24)25)23-20(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16,18H,3-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyFFRFZUPWJPJULV-UHFFFAOYSA-N
XLogP2.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(adamantane-1-carbonylamino)heptanoic acid
CID 71700197
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 30664132
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120944419
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119459240
4-[2-[5-(adamantane-1-carbonylamino)pentanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid
CID 2755415
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid (CID 119234600) is 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCCC(=O)O.
What is the InChIKey of 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
The InChIKey is FFRFZUPWJPJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-13(2)18(19(26)22-6-4-3-5-17(24)25)23-20(27)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16,18H,3-12H2,1-2H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid?
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid has a molecular weight of 378.51 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 119234600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).