N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

C18H29N5O3 — CID 139496516

IUPACN-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
SMILESCC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)C(N)C(C)C)C1
InChIInChI=1S/C18H29N5O3/c1-11(2)16(19)17(25)22-15(7-14-8-20-10-21-14)18(26)23-6-4-5-13(9-23)12(3)24/h8,10-11,13,15-16H,4-7,9,19H2,1-3H3,(H,20,21)(H,22,25)/t13-,15-,16?/m1/s1
InChIKeyKMPBNWUETLNEHY-CWSLVUQWSA-N
MW363.46 g/mol
LogP0.25
Rot. Bonds7

About N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide

N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (PubChem CID 139496516) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
PubChem CID139496516
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC NameN-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide
SMILESCC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)C(N)C(C)C)C1
InChIInChI=1S/C18H29N5O3/c1-11(2)16(19)17(25)22-15(7-14-8-20-10-21-14)18(26)23-6-4-5-13(9-23)12(3)24/h8,10-11,13,15-16H,4-7,9,19H2,1-3H3,(H,20,21)(H,22,25)/t13-,15-,16?/m1/s1
InChIKeyKMPBNWUETLNEHY-CWSLVUQWSA-N
XLogP0.25
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S,3R)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 71464374
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 73353617
4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18232317
1-[1-[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 23156694
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 71352675
1-[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18294839
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18294699
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanediamide
CID 5493629
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18502490
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N,4-dimethylpentanamide
CID 23572345
2-[[1-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18496104
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61403850

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
The IUPAC name of N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide (CID 139496516) is N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide.
What is the SMILES notation for N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
The canonical SMILES for N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is CC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)C(N)C(C)C)C1.
What is the InChIKey of N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
The InChIKey is KMPBNWUETLNEHY-CWSLVUQWSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-11(2)16(19)17(25)22-15(7-14-8-20-10-21-14)18(26)23-6-4-5-13(9-23)12(3)24/h8,10-11,13,15-16H,4-7,9,19H2,1-3H3,(H,20,21)(H,22,25)/t13-,15-,16?/m1/s1.
What are the key properties of N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide?
N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide has a molecular weight of 363.46 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3R)-3-acetylpiperidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-amino-3-methylbutanamide is sourced from PubChem (CID 139496516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).