3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide

C12H21N7O2 — CID 54561948

IUPAC3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(CN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(C)=O
InChIInChI=1S/C12H21N7O2/c1-7(20)9(3-8-4-16-6-18-8)19-11(21)10(15-2)5-17-12(13)14/h4,6,9-10,15H,3,5H2,1-2H3,(H,16,18)(H,19,21)(H4,13,14,17)
InChIKeyZREDRTACJWULNO-UHFFFAOYSA-N
MW295.35 g/mol
LogP-2.11
Rot. Bonds8

About 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide

3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 54561948) has the molecular formula C12H21N7O2 and a molecular weight of 295.35 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID54561948
Molecular FormulaC12H21N7O2
Molecular Weight295.35 g/mol
Exact Mass295.18
IUPAC Name3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCNC(CN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(C)=O
InChIInChI=1S/C12H21N7O2/c1-7(20)9(3-8-4-16-6-18-8)19-11(21)10(15-2)5-17-12(13)14/h4,6,9-10,15H,3,5H2,1-2H3,(H,16,18)(H,19,21)(H4,13,14,17)
InChIKeyZREDRTACJWULNO-UHFFFAOYSA-N
XLogP-2.11
TPSA151.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 5-2.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide 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

(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]propanamide
CID 58213399
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 21056271
[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl] 3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 175257691
methyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 7020801
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
(2S)-2-amino-N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 7408731
2-[[2-(2-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218278
ethyl (2R)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate
CID 130225450
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 51346978
(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]-4-methylpentanamide
CID 58731498
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanamide
CID 15294285
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 155558048

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide (CID 54561948) is 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide is CNC(CN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(C)=O.
What is the InChIKey of 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ZREDRTACJWULNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7O2/c1-7(20)9(3-8-4-16-6-18-8)19-11(21)10(15-2)5-17-12(13)14/h4,6,9-10,15H,3,5H2,1-2H3,(H,16,18)(H,19,21)(H4,13,14,17).
What are the key properties of 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide?
3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 295.35 g/mol, XLogP of -2.11, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 54561948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).