(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid

C24H35N5O6 — CID 11504098

IUPAC(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)(c2ccccc2)CC1
InChIInChI=1S/C24H35N5O6/c1-16(30)27-18(9-5-6-12-25)22(34)29-13-10-24(11-14-29,17-7-3-2-4-8-17)23(35)28-19(21(26)33)15-20(31)32/h2-4,7-8,18-19H,5-6,9-15,25H2,1H3,(H2,26,33)(H,27,30)(H,28,35)(H,31,32)/t18-,19-/m0/s1
InChIKeyFRJGBCCJGVGWBH-OALUTQOASA-N
MW489.57 g/mol
LogP-0.37
Rot. Bonds12

About (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 11504098) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
PubChem CID11504098
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC Name(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)(c2ccccc2)CC1
InChIInChI=1S/C24H35N5O6/c1-16(30)27-18(9-5-6-12-25)22(34)29-13-10-24(11-14-29,17-7-3-2-4-8-17)23(35)28-19(21(26)33)15-20(31)32/h2-4,7-8,18-19H,5-6,9-15,25H2,1H3,(H2,26,33)(H,27,30)(H,28,35)(H,31,32)/t18-,19-/m0/s1
InChIKeyFRJGBCCJGVGWBH-OALUTQOASA-N
XLogP-0.37
TPSA184.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid
CID 11562221
(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid
CID 11696493
1-acetyl-N-[(2R)-1-amino-1-oxopropan-2-yl]-4-phenylpiperidine-4-carboxamide
CID 97310746
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
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 7665210
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
2-acetamido-6-aminohexanamide;hydrochloride
CID 74765100
(2S)-4-amino-4-oxo-2-[(1-phenylcyclobutanecarbonyl)amino]butanoic acid
CID 63715050
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
(2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid
CID 508167

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid (CID 11504098) is (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)(c2ccccc2)CC1.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
The InChIKey is FRJGBCCJGVGWBH-OALUTQOASA-N. The full InChI is InChI=1S/C24H35N5O6/c1-16(30)27-18(9-5-6-12-25)22(34)29-13-10-24(11-14-29,17-7-3-2-4-8-17)23(35)28-19(21(26)33)15-20(31)32/h2-4,7-8,18-19H,5-6,9-15,25H2,1H3,(H2,26,33)(H,27,30)(H,28,35)(H,31,32)/t18-,19-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 489.57 g/mol, XLogP of -0.37, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-acetamido-6-aminohexanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 11504098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).