2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C12H22N6O6 — CID 18219496

IUPAC2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C12H22N6O6/c13-6(4-9(20)21)10(22)17-5-8(19)18-7(11(23)24)2-1-3-16-12(14)15/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)
InChIKeyYNCHFVRXEQFPBY-UHFFFAOYSA-N
MW346.34 g/mol
LogP-3.47
Rot. Bonds11

About 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18219496) has the molecular formula C12H22N6O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID18219496
Molecular FormulaC12H22N6O6
Molecular Weight346.34 g/mol
Exact Mass346.16
IUPAC Name2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C12H22N6O6/c13-6(4-9(20)21)10(22)17-5-8(19)18-7(11(23)24)2-1-3-16-12(14)15/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)
InChIKeyYNCHFVRXEQFPBY-UHFFFAOYSA-N
XLogP-3.47
TPSA223.22 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.34
LogP ≤ 5-3.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454739
3-amino-4-[[2-[[1-[[2-[[3-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 22015277
(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11593082
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]pentanoic acid
CID 22654954
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22653016
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18257302
3-amino-4-[[1-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247057
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255824
2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18305146
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]acetyl]amino]pentanoic acid
CID 18479701
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22654614
5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 22652622

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18219496) is 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCCC(NC(=O)CNC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is YNCHFVRXEQFPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O6/c13-6(4-9(20)21)10(22)17-5-8(19)18-7(11(23)24)2-1-3-16-12(14)15/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16).
What are the key properties of 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 346.34 g/mol, XLogP of -3.47, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18219496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).