2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate

C21H39N12O12-3 — CID 159013007

IUPAC2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCCC(NC(=O)O)C(=O)O.NC(N)=NCCCC(NC(=O)[O-])C(=O)O.NC(N)=NCCCC(NC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C7H14N4O4/c3*8-6(9)10-3-1-2-4(5(12)13)11-7(14)15/h3*4,11H,1-3H2,(H,12,13)(H,14,15)(H4,8,9,10)/p-3
InChIKeyJSSVLRSJCLDJML-UHFFFAOYSA-K
MW651.62 g/mol
LogP-7.72
Rot. Bonds18

About 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate

2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate (PubChem CID 159013007) has the molecular formula C21H39N12O12-3 and a molecular weight of 651.62 g/mol. Its IUPAC name is 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate
PubChem CID159013007
Molecular FormulaC21H39N12O12-3
Molecular Weight651.62 g/mol
Exact Mass651.28
IUPAC Name2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate
SMILESNC(N)=NCCCC(NC(=O)O)C(=O)O.NC(N)=NCCCC(NC(=O)[O-])C(=O)O.NC(N)=NCCCC(NC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C7H14N4O4/c3*8-6(9)10-3-1-2-4(5(12)13)11-7(14)15/h3*4,11H,1-3H2,(H,12,13)(H,14,15)(H4,8,9,10)/p-3
InChIKeyJSSVLRSJCLDJML-UHFFFAOYSA-K
XLogP-7.72
TPSA461.58 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.62
LogP ≤ 5-7.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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'}

Analyze 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
disodium;(2S)-2-[(2-carboxy-1-carboxylatoethyl)amino]-5-(diaminomethylideneamino)pentanoate;hydrate
CID 170987998
sodium (2S)-5-(diaminomethylideneamino)-2-(sulfanylamino)pentanoate
CID 175880055
(2S)-2-[[3-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropanoyl]amino]butanedioic acid
CID 10407104
(2S)-2-[2-[amino(azanyl)methylidene]hydrazinyl]-5-(diaminomethylideneamino)pentanoic acid
CID 54407523
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-5-(diaminomethylideneamino)-2-(sulfamoylamino)pentanoic acid
CID 71660635
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10009347
(2R)-5-(diaminomethylideneamino)-2-nitramidopentanoic acid
CID 44593755
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87601038

Frequently Asked Questions

What is the IUPAC name of 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate (CID 159013007) is 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCCC(NC(=O)O)C(=O)O.NC(N)=NCCCC(NC(=O)[O-])C(=O)O.NC(N)=NCCCC(NC(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate?
The InChIKey is JSSVLRSJCLDJML-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H14N4O4/c3*8-6(9)10-3-1-2-4(5(12)13)11-7(14)15/h3*4,11H,1-3H2,(H,12,13)(H,14,15)(H4,8,9,10)/p-3.
What are the key properties of 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate?
2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate has a molecular weight of 651.62 g/mol, XLogP of -7.72, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxyamino)-5-(diaminomethylideneamino)pentanoic acid;N-[1-carboxy-4-(diaminomethylideneamino)butyl]carbamate;2-(carboxylatoamino)-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 159013007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).