4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C32H49N3O2 — CID 92654595

IUPAC4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C
InChIInChI=1S/C32H49N3O2/c1-4-28-8-5-6-14-35(28)15-7-13-33-31(37)29(22(2)3)34-30(36)26-9-11-27(12-10-26)32-19-23-16-24(20-32)18-25(17-23)21-32/h9-12,22-25,28-29H,4-8,13-21H2,1-3H3,(H,33,37)(H,34,36)/t23?,24?,25?,28-,29+,32?/m1/s1
InChIKeyQVFDTSQHELWKNC-FMQTYCBTSA-N
MW507.76 g/mol
LogP5.68
Rot. Bonds10

About 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide

4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 92654595) has the molecular formula C32H49N3O2 and a molecular weight of 507.76 g/mol. Its IUPAC name is 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID92654595
Molecular FormulaC32H49N3O2
Molecular Weight507.76 g/mol
Exact Mass507.38
IUPAC Name4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C
InChIInChI=1S/C32H49N3O2/c1-4-28-8-5-6-14-35(28)15-7-13-33-31(37)29(22(2)3)34-30(36)26-9-11-27(12-10-26)32-19-23-16-24(20-32)18-25(17-23)21-32/h9-12,22-25,28-29H,4-8,13-21H2,1-3H3,(H,33,37)(H,34,36)/t23?,24?,25?,28-,29+,32?/m1/s1
InChIKeyQVFDTSQHELWKNC-FMQTYCBTSA-N
XLogP5.68
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[3-methyl-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 51221501
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methylpropanamide
CID 99866850
methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 92654575
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
N-[3-methyl-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51221587
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]propanamide
CID 125053056
4-(1-adamantyl)-N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654622
2-methyl-N-[3-methyl-1-[3-(2-methylpiperidin-1-yl)propylamino]-1-oxobutan-2-yl]benzamide
CID 51221514
(2S)-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 125053679
N-[3-(2-ethylpiperidin-1-yl)propyl]cyclopentanecarboxamide
CID 133199610
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 133202306
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 100629368

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 92654595) is 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is CC[C@@H]1CCCCN1CCCNC(=O)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C.
What is the InChIKey of 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QVFDTSQHELWKNC-FMQTYCBTSA-N. The full InChI is InChI=1S/C32H49N3O2/c1-4-28-8-5-6-14-35(28)15-7-13-33-31(37)29(22(2)3)34-30(36)26-9-11-27(12-10-26)32-19-23-16-24(20-32)18-25(17-23)21-32/h9-12,22-25,28-29H,4-8,13-21H2,1-3H3,(H,33,37)(H,34,36)/t23?,24?,25?,28-,29+,32?/m1/s1.
What are the key properties of 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 507.76 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 92654595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).