4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C16H28N4O7 — CID 170734002

IUPAC4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NC(C=O)CCCCN
InChIInChI=1S/C16H28N4O7/c1-10(23)18-12(5-6-14(24)25)15(26)20-13(9-22)16(27)19-11(8-21)4-2-3-7-17/h8,11-13,22H,2-7,9,17H2,1H3,(H,18,23)(H,19,27)(H,20,26)(H,24,25)/t11?,12?,13-/m0/s1
InChIKeyRQXPCLWTKZURDS-BPCQOVAHSA-N
MW388.42 g/mol
LogP-2.35
Rot. Bonds14

About 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 170734002) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID170734002
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NC(C=O)CCCCN
InChIInChI=1S/C16H28N4O7/c1-10(23)18-12(5-6-14(24)25)15(26)20-13(9-22)16(27)19-11(8-21)4-2-3-7-17/h8,11-13,22H,2-7,9,17H2,1H3,(H,18,23)(H,19,27)(H,20,26)(H,24,25)/t11?,12?,13-/m0/s1
InChIKeyRQXPCLWTKZURDS-BPCQOVAHSA-N
XLogP-2.35
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-2.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-5-[[(2R)-6-amino-1-oxohexan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 178156191
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22813242
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 91597778
N-[(2S)-6-amino-1-oxohexan-2-yl]acetamide
CID 18642221
(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 15088312
(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 89270152
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 175714774
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 167110007
6-amino-2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18304600
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18743325
(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 54125890
5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304409

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 170734002) is 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CO)C(=O)NC(C=O)CCCCN.
What is the InChIKey of 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is RQXPCLWTKZURDS-BPCQOVAHSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-10(23)18-12(5-6-14(24)25)15(26)20-13(9-22)16(27)19-11(8-21)4-2-3-7-17/h8,11-13,22H,2-7,9,17H2,1H3,(H,18,23)(H,19,27)(H,20,26)(H,24,25)/t11?,12?,13-/m0/s1.
What are the key properties of 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 388.42 g/mol, XLogP of -2.35, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-[[(2S)-1-[(6-amino-1-oxohexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170734002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).