[N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea

C13H25N9O3 — CID 10066785

About [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea

[N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea (PubChem CID 10066785) has the molecular formula C13H25N9O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea.

Molecular Properties

• Compound Name: [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea
• PubChem CID: 10066785
• Molecular Formula: C13H25N9O3
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.21
• IUPAC Name: [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea
• SMILES: CN1C(=O)C[C@H](CCCN=C(N)N)NC(=O)[C@H]1C/N=C(\N)NC(N)=O
• InChI: InChI=1S/C13H25N9O3/c1-22-8(6-19-12(16)21-13(17)25)10(24)20-7(5-9(22)23)3-2-4-18-11(14)15/h7-8H,2-6H2,1H3,(H,20,24)(H4,14,15,18)(H5,16,17,19,21,25)/t7-,8+/m0/s1
• InChIKey: WXDPPHZLBSPZOA-JGVFFNPUSA-N
• XLogP: -3.26
• TPSA: 207.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea?

The IUPAC name of [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea (CID 10066785) is [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea.

What is the SMILES notation for [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea?

The canonical SMILES for [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea is CN1C(=O)C[C@H](CCCN=C(N)N)NC(=O)[C@H]1C/N=C(\N)NC(N)=O.

What is the InChIKey of [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea?

The InChIKey is WXDPPHZLBSPZOA-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H25N9O3/c1-22-8(6-19-12(16)21-13(17)25)10(24)20-7(5-9(22)23)3-2-4-18-11(14)15/h7-8H,2-6H2,1H3,(H,20,24)(H4,14,15,18)(H5,16,17,19,21,25)/t7-,8+/m0/s1.

What are the key properties of [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea?

[N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea has a molecular weight of 355.40 g/mol, XLogP of -3.26, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[[(2R,5S)-5-[3-(diaminomethylideneamino)propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]carbamimidoyl]urea is sourced from PubChem (CID 10066785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).