ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate

C30H43N3O4 — CID 46505965

IUPACethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(C)C)CC1
InChIInChI=1S/C30H43N3O4/c1-4-37-29(36)33-11-9-25(10-12-33)31-28(35)26(19(2)3)32-27(34)23-5-7-24(8-6-23)30-16-20-13-21(17-30)15-22(14-20)18-30/h5-8,19-22,25-26H,4,9-18H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyOHOIGSBHGXNRND-UHFFFAOYSA-N
MW509.69 g/mol
LogP4.65
Rot. Bonds7

About ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate (PubChem CID 46505965) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate
PubChem CID46505965
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nameethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(C)C)CC1
InChIInChI=1S/C30H43N3O4/c1-4-37-29(36)33-11-9-25(10-12-33)31-28(35)26(19(2)3)32-27(34)23-5-7-24(8-6-23)30-16-20-13-21(17-30)15-22(14-20)18-30/h5-8,19-22,25-26H,4,9-18H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyOHOIGSBHGXNRND-UHFFFAOYSA-N
XLogP4.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 92654575
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
4-(1-adamantyl)-N-[(2S)-1-[3-[(2R)-2-ethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 92654595
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15994700
N-[1-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 46540265
4-chloro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 78809641
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
ethyl 4-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 40742327
4-fluoro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]butan-2-yl]benzamide
CID 78810006
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
CID 6620649

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate (CID 46505965) is ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(C)C)CC1.
What is the InChIKey of ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate?
The InChIKey is OHOIGSBHGXNRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-4-37-29(36)33-11-9-25(10-12-33)31-28(35)26(19(2)3)32-27(34)23-5-7-24(8-6-23)30-16-20-13-21(17-30)15-22(14-20)18-30/h5-8,19-22,25-26H,4,9-18H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate has a molecular weight of 509.69 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46505965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).