benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate

C22H26N6O3 — CID 46882014

About benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate (PubChem CID 46882014) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate
• PubChem CID: 46882014
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate
• SMILES: Cn1c(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C22H26N6O3/c1-28-18-12-6-5-10-16(18)26-20(28)19(29)17(11-7-13-25-21(23)24)27-22(30)31-14-15-8-3-2-4-9-15/h2-6,8-10,12,17H,7,11,13-14H2,1H3,(H,27,30)(H4,23,24,25)/t17-/m0/s1
• InChIKey: STTXDKYPMIFJCR-KRWDZBQOSA-N
• XLogP: 2.10
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate (CID 46882014) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate is Cn1c(C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)nc2ccccc21.

What is the InChIKey of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate?

The InChIKey is STTXDKYPMIFJCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-28-18-12-6-5-10-16(18)26-20(28)19(29)17(11-7-13-25-21(23)24)27-22(30)31-14-15-8-3-2-4-9-15/h2-6,8-10,12,17H,7,11,13-14H2,1H3,(H,27,30)(H4,23,24,25)/t17-/m0/s1.

What are the key properties of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate has a molecular weight of 422.49 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-(1-methylbenzimidazol-2-yl)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 46882014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).