5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid

C17H28N4O8 — CID 22096663

IUPAC5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)CCCCCC(=O)NC(CCC(N)=O)C(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O8/c18-12(22)8-6-10(16(26)27)20-14(24)4-2-1-3-5-15(25)21-11(17(28)29)7-9-13(19)23/h10-11H,1-9H2,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)(H,28,29)
InChIKeyQWWKRUTYAIRQQA-UHFFFAOYSA-N
MW416.43 g/mol
LogP-1.39
Rot. Bonds16

About 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid (PubChem CID 22096663) has the molecular formula C17H28N4O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
PubChem CID22096663
Molecular FormulaC17H28N4O8
Molecular Weight416.43 g/mol
Exact Mass416.19
IUPAC Name5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)CCCCCC(=O)NC(CCC(N)=O)C(=O)O)C(=O)O
InChIInChI=1S/C17H28N4O8/c18-12(22)8-6-10(16(26)27)20-14(24)4-2-1-3-5-15(25)21-11(17(28)29)7-9-13(19)23/h10-11H,1-9H2,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)(H,28,29)
InChIKeyQWWKRUTYAIRQQA-UHFFFAOYSA-N
XLogP-1.39
TPSA218.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

20-[(4-amino-1-carboxy-4-oxobutyl)amino]-20-oxoicosanoic acid
CID 88943806
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
CID 175770301
CID 175770301
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid (CID 22096663) is 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)CCCCCC(=O)NC(CCC(N)=O)C(=O)O)C(=O)O.
What is the InChIKey of 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid?
The InChIKey is QWWKRUTYAIRQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O8/c18-12(22)8-6-10(16(26)27)20-14(24)4-2-1-3-5-15(25)21-11(17(28)29)7-9-13(19)23/h10-11H,1-9H2,(H2,18,22)(H2,19,23)(H,20,24)(H,21,25)(H,26,27)(H,28,29).
What are the key properties of 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid has a molecular weight of 416.43 g/mol, XLogP of -1.39, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22096663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).