N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide

C18H29N5O5 — CID 110154493

IUPACN-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C18H29N5O5/c1-12(24)20-13(5-3-4-8-19)16(26)22-10-7-18(2,28)14(11-22)23-9-6-15(25)21-17(23)27/h6,9,13-14,28H,3-5,7-8,10-11,19H2,1-2H3,(H,20,24)(H,21,25,27)/t13-,14+,18+/m0/s1
InChIKeySWUPBCLXNPRDJW-PMUMKWKESA-N
MW395.46 g/mol
LogP-1.31
Rot. Bonds7

About N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide

N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide (PubChem CID 110154493) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide
PubChem CID110154493
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC NameN-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)C1
InChIInChI=1S/C18H29N5O5/c1-12(24)20-13(5-3-4-8-19)16(26)22-10-7-18(2,28)14(11-22)23-9-6-15(25)21-17(23)27/h6,9,13-14,28H,3-5,7-8,10-11,19H2,1-2H3,(H,20,24)(H,21,25,27)/t13-,14+,18+/m0/s1
InChIKeySWUPBCLXNPRDJW-PMUMKWKESA-N
XLogP-1.31
TPSA150.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4R)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-hydroxy-4-methylpiperidin-3-yl]pyrimidine-2,4-dione
CID 110146942
1-[(3R,4R)-4-hydroxy-4-methyl-1-(pyridine-3-carbonyl)piperidin-3-yl]pyrimidine-2,4-dione
CID 110146533
1-[(3R,4R)-1-(4-aminobutanoyl)-4-hydroxy-4-methylpiperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 175661587
1-[(3R,4R)-4-hydroxy-4-methyl-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]pyrimidine-2,4-dione
CID 110146830
(2S)-2-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
CID 11562221
(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
CID 11504098
1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]-4-aminopiperidine-4-carboxylic acid
CID 175675772
5-bromo-1-[(3S,4S)-9-[(2R)-2,6-diaminohexanoyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
CID 110154201
1-[(3R,4S)-9-[3-(aminomethyl)benzoyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione;hydrochloride
CID 171687429
1-[(3R,4R)-1-(2,4-dimethylpyrimidine-5-carbonyl)-3-hydroxy-3-methylpiperidin-4-yl]pyrimidine-2,4-dione
CID 110147026
1-[(2R,3S,4S,5R)-5-[(1S)-4-amino-1-hydroxybutyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174105325
(2S)-2-acetamido-6-aminohexanamide
CID 7021885

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide?
The IUPAC name of N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide (CID 110154493) is N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide is CC(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)C1.
What is the InChIKey of N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide?
The InChIKey is SWUPBCLXNPRDJW-PMUMKWKESA-N. The full InChI is InChI=1S/C18H29N5O5/c1-12(24)20-13(5-3-4-8-19)16(26)22-10-7-18(2,28)14(11-22)23-9-6-15(25)21-17(23)27/h6,9,13-14,28H,3-5,7-8,10-11,19H2,1-2H3,(H,20,24)(H,21,25,27)/t13-,14+,18+/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide?
N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide has a molecular weight of 395.46 g/mol, XLogP of -1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[(3R,4R)-3-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methylpiperidin-1-yl]-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 110154493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).