(2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide

C19H27N9O2 — CID 88906074

About (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide

(2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide (PubChem CID 88906074) has the molecular formula C19H27N9O2 and a molecular weight of 413.49 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide
• PubChem CID: 88906074
• Molecular Formula: C19H27N9O2
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.23
• IUPAC Name: (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide
• SMILES: C=N/C(CN(CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC)Cc1ccccc1)=N\NN
• InChI: InChI=1S/C19H27N9O2/c1-21-17(26-27-20)11-28(10-14-6-4-3-5-7-14)12-18(29)25-16(19(30)22-2)8-15-9-23-13-24-15/h3-7,9,13,16,27H,1,8,10-12,20H2,2H3,(H,22,30)(H,23,24)(H,25,29)/b26-17-/t16-/m0/s1
• InChIKey: HNHWJUBAOUTCOR-CVNUAIRLSA-N
• XLogP: -0.84
• TPSA: 152.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', '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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide?

The IUPAC name of (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide (CID 88906074) is (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide is C=N/C(CN(CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC)Cc1ccccc1)=N\NN.

What is the InChIKey of (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide?

The InChIKey is HNHWJUBAOUTCOR-CVNUAIRLSA-N. The full InChI is InChI=1S/C19H27N9O2/c1-21-17(26-27-20)11-28(10-14-6-4-3-5-7-14)12-18(29)25-16(19(30)22-2)8-15-9-23-13-24-15/h3-7,9,13,16,27H,1,8,10-12,20H2,2H3,(H,22,30)(H,23,24)(H,25,29)/b26-17-/t16-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide?

(2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide has a molecular weight of 413.49 g/mol, XLogP of -0.84, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2Z)-2-(aminohydrazinylidene)-2-(methylideneamino)ethyl]-benzylamino]acetyl]amino]-3-(1H-imidazol-5-yl)-N-methylpropanamide is sourced from PubChem (CID 88906074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).