1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide

C25H40N4O4 — CID 3727242

IUPAC1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C(NC(=O)C1CCN(C(=O)C(N)CC(C)C)CC1)C(C)C
InChIInChI=1S/C25H40N4O4/c1-16(2)14-20(26)25(32)29-12-10-18(11-13-29)23(30)28-22(17(3)4)24(31)27-15-19-8-6-7-9-21(19)33-5/h6-9,16-18,20,22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyFBHIWKOAZFZGAX-UHFFFAOYSA-N
MW460.62 g/mol
LogP2.06
Rot. Bonds10

About 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide

1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide (PubChem CID 3727242) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
PubChem CID3727242
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C(NC(=O)C1CCN(C(=O)C(N)CC(C)C)CC1)C(C)C
InChIInChI=1S/C25H40N4O4/c1-16(2)14-20(26)25(32)29-12-10-18(11-13-29)23(30)28-22(17(3)4)24(31)27-15-19-8-6-7-9-21(19)33-5/h6-9,16-18,20,22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30)
InChIKeyFBHIWKOAZFZGAX-UHFFFAOYSA-N
XLogP2.06
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163355667
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994035
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
CID 4836281
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 73401618
1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 4835770
(2S)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 908678
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]piperidine-4-carboxamide
CID 7093569
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 158035818
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
(2S)-2-[[1-[(2S)-2-amino-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52993906
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759325

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide (CID 3727242) is 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide is COc1ccccc1CNC(=O)C(NC(=O)C1CCN(C(=O)C(N)CC(C)C)CC1)C(C)C.
What is the InChIKey of 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
The InChIKey is FBHIWKOAZFZGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-16(2)14-20(26)25(32)29-12-10-18(11-13-29)23(30)28-22(17(3)4)24(31)27-15-19-8-6-7-9-21(19)33-5/h6-9,16-18,20,22H,10-15,26H2,1-5H3,(H,27,31)(H,28,30).
What are the key properties of 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide?
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 2.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3727242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).