2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C21H34N4O8 — CID 88990623

IUPAC2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)CC[C@@H](C=O)NC(C)=O)C(=O)O
InChIInChI=1S/C21H34N4O8/c1-3-4-11-22-18(29)8-5-16(13-27)24-19(30)10-7-17(21(32)33)25-20(31)9-6-15(12-26)23-14(2)28/h12-13,15-17H,3-11H2,1-2H3,(H,22,29)(H,23,28)(H,24,30)(H,25,31)(H,32,33)/t15-,16-,17?/m0/s1
InChIKeyMKYXGLHCOSFADQ-PYNWJHIZSA-N
MW470.52 g/mol
LogP-0.80
Rot. Bonds18

About 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88990623) has the molecular formula C21H34N4O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID88990623
Molecular FormulaC21H34N4O8
Molecular Weight470.52 g/mol
Exact Mass470.24
IUPAC Name2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)CC[C@@H](C=O)NC(C)=O)C(=O)O
InChIInChI=1S/C21H34N4O8/c1-3-4-11-22-18(29)8-5-16(13-27)24-19(30)10-7-17(21(32)33)25-20(31)9-6-15(12-26)23-14(2)28/h12-13,15-17H,3-11H2,1-2H3,(H,22,29)(H,23,28)(H,24,30)(H,25,31)(H,32,33)/t15-,16-,17?/m0/s1
InChIKeyMKYXGLHCOSFADQ-PYNWJHIZSA-N
XLogP-0.80
TPSA187.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

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
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-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 88901231
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-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-(4-acetamidobutanoylamino)-5-[(5-methyl-4-oxohexyl)amino]-5-oxopentanoic acid
CID 144904902
18-[[(1S)-1-carboxy-4-oxo-4-(propylamino)butyl]amino]-18-oxooctadecanoic acid
CID 59616536
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 88990623) is 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is CCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)CC[C@@H](C=O)NC(C)=O)C(=O)O.
What is the InChIKey of 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is MKYXGLHCOSFADQ-PYNWJHIZSA-N. The full InChI is InChI=1S/C21H34N4O8/c1-3-4-11-22-18(29)8-5-16(13-27)24-19(30)10-7-17(21(32)33)25-20(31)9-6-15(12-26)23-14(2)28/h12-13,15-17H,3-11H2,1-2H3,(H,22,29)(H,23,28)(H,24,30)(H,25,31)(H,32,33)/t15-,16-,17?/m0/s1.
What are the key properties of 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?
2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 470.52 g/mol, XLogP of -0.80, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88990623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).