5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid

C14H28N4O5 — CID 123566302

IUPAC5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CCCCCCC(O)O)C(=O)O
InChIInChI=1S/C14H28N4O5/c15-14(16)17-9-5-6-10(13(22)23)18-11(19)7-3-1-2-4-8-12(20)21/h10,12,20-21H,1-9H2,(H,18,19)(H,22,23)(H4,15,16,17)
InChIKeyMPRSJIASPMAVLD-UHFFFAOYSA-N
MW332.40 g/mol
LogP-0.74
Rot. Bonds13

About 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid

5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid (PubChem CID 123566302) has the molecular formula C14H28N4O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
PubChem CID123566302
Molecular FormulaC14H28N4O5
Molecular Weight332.40 g/mol
Exact Mass332.21
IUPAC Name5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CCCCCCC(O)O)C(=O)O
InChIInChI=1S/C14H28N4O5/c15-14(16)17-9-5-6-10(13(22)23)18-11(19)7-3-1-2-4-8-12(20)21/h10,12,20-21H,1-9H2,(H,18,19)(H,22,23)(H4,15,16,17)
InChIKeyMPRSJIASPMAVLD-UHFFFAOYSA-N
XLogP-0.74
TPSA171.26 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-8-oxooctanoic acid
CID 118550139
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
5-(diaminomethylideneamino)-2-(9-hydroxydec-9-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(7-hydroxyoct-7-enoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(octanoylamino)pentanoic acid;5-(diaminomethylideneamino)-2-(8-oxononanoylamino)pentanoic acid
CID 158159026
(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87222379
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid (CID 123566302) is 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid is NC(N)=NCCCC(NC(=O)CCCCCCC(O)O)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid?
The InChIKey is MPRSJIASPMAVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O5/c15-14(16)17-9-5-6-10(13(22)23)18-11(19)7-3-1-2-4-8-12(20)21/h10,12,20-21H,1-9H2,(H,18,19)(H,22,23)(H4,15,16,17).
What are the key properties of 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid?
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid has a molecular weight of 332.40 g/mol, XLogP of -0.74, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid is sourced from PubChem (CID 123566302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).