5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid

C16H28N4O7 — CID 174184455

IUPAC5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESCNC(CCC(=O)OC)C(=O)NC(CCC(=O)O)C(=O)NCCNC(C)=O
InChIInChI=1S/C16H28N4O7/c1-10(21)18-8-9-19-15(25)12(4-6-13(22)23)20-16(26)11(17-2)5-7-14(24)27-3/h11-12,17H,4-9H2,1-3H3,(H,18,21)(H,19,25)(H,20,26)(H,22,23)
InChIKeyVZXVQFBHSCORMM-UHFFFAOYSA-N
MW388.42 g/mol
LogP-1.87
Rot. Bonds13

About 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid

5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 174184455) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
PubChem CID174184455
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid
SMILESCNC(CCC(=O)OC)C(=O)NC(CCC(=O)O)C(=O)NCCNC(C)=O
InChIInChI=1S/C16H28N4O7/c1-10(21)18-8-9-19-15(25)12(4-6-13(22)23)20-16(26)11(17-2)5-7-14(24)27-3/h11-12,17H,4-9H2,1-3H3,(H,18,21)(H,19,25)(H,20,26)(H,22,23)
InChIKeyVZXVQFBHSCORMM-UHFFFAOYSA-N
XLogP-1.87
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate
CID 154660465
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217
(4S)-5-[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]ethylamino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903460
4-acetamido-5-oxo-5-(3-oxobutylamino)pentanoic acid
CID 89197770
(3S)-3-acetamido-4-[[(2S)-6-amino-1-[(4-methoxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 134817017
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
5-[3-[[3-amino-2-(methylamino)propanoyl]amino]propylamino]-4-(methylamino)-5-oxopentanoic acid
CID 123412371
4-[[4-carboxy-2-(2-methylhydrazinyl)butanoyl]amino]-5-(2-formamidoethylamino)-5-oxopentanoic acid
CID 172602566
(4S)-5-[[2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-1-carboxyethyl]amino]-4-(methylamino)-5-oxopentanoic acid;ethane
CID 144903478
(4R)-4-(methylamino)-5-oxo-5-[[2-oxo-2-(2-oxopropylamino)ethyl]amino]pentanoic acid
CID 168928235
ethane;methyl (4S)-4-(methylamino)-5-oxo-5-(2-oxopropylamino)pentanoate;S-methyl propanethioate
CID 154660462
2-[(3-methoxy-3-oxopropyl)amino]pentanedioic acid
CID 123728829

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 174184455) is 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid is CNC(CCC(=O)OC)C(=O)NC(CCC(=O)O)C(=O)NCCNC(C)=O.
What is the InChIKey of 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is VZXVQFBHSCORMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-10(21)18-8-9-19-15(25)12(4-6-13(22)23)20-16(26)11(17-2)5-7-14(24)27-3/h11-12,17H,4-9H2,1-3H3,(H,18,21)(H,19,25)(H,20,26)(H,22,23).
What are the key properties of 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid?
5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 388.42 g/mol, XLogP of -1.87, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoethylamino)-4-[[5-methoxy-2-(methylamino)-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 174184455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).