2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid

C17H29N3O7 — CID 123241911

IUPAC2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
SMILESCCCC(NC(=O)CCCCNC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C17H29N3O7/c1-3-6-12(16(24)25)20-15(23)7-4-5-10-18-14(22)9-8-13(17(26)27)19-11(2)21/h12-13H,3-10H2,1-2H3,(H,18,22)(H,19,21)(H,20,23)(H,24,25)(H,26,27)
InChIKeyBOBFOTJUICMXID-UHFFFAOYSA-N
MW387.43 g/mol
LogP0.01
Rot. Bonds14

About 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid

2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid (PubChem CID 123241911) has the molecular formula C17H29N3O7 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
PubChem CID123241911
Molecular FormulaC17H29N3O7
Molecular Weight387.43 g/mol
Exact Mass387.20
IUPAC Name2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
SMILESCCCC(NC(=O)CCCCNC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C17H29N3O7/c1-3-6-12(16(24)25)20-15(23)7-4-5-10-18-14(22)9-8-13(17(26)27)19-11(2)21/h12-13H,3-10H2,1-2H3,(H,18,22)(H,19,21)(H,20,23)(H,24,25)(H,26,27)
InChIKeyBOBFOTJUICMXID-UHFFFAOYSA-N
XLogP0.01
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
2-acetamido-5-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990702
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990623
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid (CID 123241911) is 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid is CCCC(NC(=O)CCCCNC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid?
The InChIKey is BOBFOTJUICMXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O7/c1-3-6-12(16(24)25)20-15(23)7-4-5-10-18-14(22)9-8-13(17(26)27)19-11(2)21/h12-13H,3-10H2,1-2H3,(H,18,22)(H,19,21)(H,20,23)(H,24,25)(H,26,27).
What are the key properties of 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid?
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid has a molecular weight of 387.43 g/mol, XLogP of 0.01, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123241911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).