3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid

C16H30N8O6 — CID 72715074

IUPAC3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid
SMILESC[C@H](N)CN(CC(=O)NCCN(CC(N)=O)C(=O)CC(=O)O)C(=O)CCN=C(N)N
InChIInChI=1S/C16H30N8O6/c1-10(17)7-24(13(27)2-3-22-16(19)20)9-12(26)21-4-5-23(8-11(18)25)14(28)6-15(29)30/h10H,2-9,17H2,1H3,(H2,18,25)(H,21,26)(H,29,30)(H4,19,20,22)/t10-/m0/s1
InChIKeyLEDQHJPNOBJJJZ-JTQLQIEISA-N
MW430.47 g/mol
LogP-4.27
Rot. Bonds14

About 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid

3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid (PubChem CID 72715074) has the molecular formula C16H30N8O6 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid
PubChem CID72715074
Molecular FormulaC16H30N8O6
Molecular Weight430.47 g/mol
Exact Mass430.23
IUPAC Name3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid
SMILESC[C@H](N)CN(CC(=O)NCCN(CC(N)=O)C(=O)CC(=O)O)C(=O)CCN=C(N)N
InChIInChI=1S/C16H30N8O6/c1-10(17)7-24(13(27)2-3-22-16(19)20)9-12(26)21-4-5-23(8-11(18)25)14(28)6-15(29)30/h10H,2-9,17H2,1H3,(H2,18,25)(H,21,26)(H,29,30)(H4,19,20,22)/t10-/m0/s1
InChIKeyLEDQHJPNOBJJJZ-JTQLQIEISA-N
XLogP-4.27
TPSA240.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 5-4.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid with MolForge

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Related Compounds

CID 59872885
CID 59872885
(2S)-N-(2-acetamidoethyl)-2-amino-N-[2-[2-[[2-[2-[[2-[(3-amino-3-oxopropyl)amino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-[(2S)-2-amino-3-phenylpropanoyl]amino]ethylamino]-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 86574580
3-[2-[2-aminoethyl-(3-amino-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoic acid
CID 158481930
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
CID 11467613
(2S)-2-[2-[[2-[2-(tert-butylamino)ethyl-propanoylamino]acetyl]amino]ethyl-propanoylamino]-5-(diaminomethylideneamino)-N-[2-[(3,3-dimethyl-2-oxobutyl)-propanoylamino]ethyl]pentanamide
CID 158510449
2-[(2-amino-2-oxoethyl)-[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]acetic acid
CID 107438233
methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate
CID 59809147
4-[2-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]ethyl]-5-methylhexanoic acid
CID 103103551
3-methyl-5-oxo-5-[[2-oxo-2-(propylamino)ethyl]-propylamino]pentanoic acid
CID 62965075
N-(3-aminobutyl)-2-(diethylamino)acetamide;dihydrochloride
CID 119495228
CID 156874754
CID 156874754
N-(3-aminobutyl)-N',N'-diethylpentanediamide
CID 119495804

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid (CID 72715074) is 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid is C[C@H](N)CN(CC(=O)NCCN(CC(N)=O)C(=O)CC(=O)O)C(=O)CCN=C(N)N.
What is the InChIKey of 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid?
The InChIKey is LEDQHJPNOBJJJZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H30N8O6/c1-10(17)7-24(13(27)2-3-22-16(19)20)9-12(26)21-4-5-23(8-11(18)25)14(28)6-15(29)30/h10H,2-9,17H2,1H3,(H2,18,25)(H,21,26)(H,29,30)(H4,19,20,22)/t10-/m0/s1.
What are the key properties of 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid?
3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid has a molecular weight of 430.47 g/mol, XLogP of -4.27, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethyl)-[2-[[2-[[(2S)-2-aminopropyl]-[3-(diaminomethylideneamino)propanoyl]amino]acetyl]amino]ethyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 72715074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).