5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid

C12H27N7O2 — CID 176537261

IUPAC5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid
SMILES[H]/N=C(\N)NCCCC(C(=O)O)N(CCCCC)N=C(N)N
InChIInChI=1S/C12H27N7O2/c1-2-3-4-8-19(18-12(15)16)9(10(20)21)6-5-7-17-11(13)14/h9H,2-8H2,1H3,(H,20,21)(H4,13,14,17)(H4,15,16,18)
InChIKeyDYHFFOXZZKKETA-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.62
Rot. Bonds11

About 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid

5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid (PubChem CID 176537261) has the molecular formula C12H27N7O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid.

Molecular Properties

Compound Name5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid
PubChem CID176537261
Molecular FormulaC12H27N7O2
Molecular Weight301.39 g/mol
Exact Mass301.22
IUPAC Name5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid
SMILES[H]/N=C(\N)NCCCC(C(=O)O)N(CCCCC)N=C(N)N
InChIInChI=1S/C12H27N7O2/c1-2-3-4-8-19(18-12(15)16)9(10(20)21)6-5-7-17-11(13)14/h9H,2-8H2,1H3,(H,20,21)(H4,13,14,17)(H4,15,16,18)
InChIKeyDYHFFOXZZKKETA-UHFFFAOYSA-N
XLogP-0.62
TPSA166.84 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dodecanamide
CID 176526303
1-carbamimidamidoguanidine;1-(diaminomethylideneamino)-1-dodecylguanidine
CID 176538170
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-5-carbamimidamido-2-(decanoylamino)pentanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 122186694
2-[[amino(carbamimidamido)methylidene]amino]octanoic acid
CID 176529270
(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251
1-(9-carbamimidamidononyl)guanidine
CID 176533990
(2R)-2-(3-carbamimidamidopropyl)-3-imino-6-(2-methoxyethoxy)hexanoic acid
CID 176535762
(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde
CID 175320092
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
5-amino-2-[amino(pentyl)amino]pentanoic acid
CID 88759033

Frequently Asked Questions

What is the IUPAC name of 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid?
The IUPAC name of 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid (CID 176537261) is 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid.
What is the SMILES notation for 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid?
The canonical SMILES for 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid is [H]/N=C(\N)NCCCC(C(=O)O)N(CCCCC)N=C(N)N.
What is the InChIKey of 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid?
The InChIKey is DYHFFOXZZKKETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N7O2/c1-2-3-4-8-19(18-12(15)16)9(10(20)21)6-5-7-17-11(13)14/h9H,2-8H2,1H3,(H,20,21)(H4,13,14,17)(H4,15,16,18).
What are the key properties of 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid?
5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid has a molecular weight of 301.39 g/mol, XLogP of -0.62, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamimidamido-2-[(diaminomethylideneamino)-pentylamino]pentanoic acid is sourced from PubChem (CID 176537261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).