methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride

C13H30Cl2N8O3 — CID 175713382

About methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride

methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride (PubChem CID 175713382) has the molecular formula C13H30Cl2N8O3 and a molecular weight of 417.34 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
• PubChem CID: 175713382
• Molecular Formula: C13H30Cl2N8O3
• Molecular Weight: 417.34 g/mol
• Exact Mass: 416.18
• IUPAC Name: methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl
• InChI: InChI=1S/C13H28N8O3.2ClH/c1-24-11(23)9(5-3-7-20-13(17)18)21-10(22)8(14)4-2-6-19-12(15)16;;/h8-9H,2-7,14H2,1H3,(H,21,22)(H4,15,16,19)(H4,17,18,20);2*1H/t8-,9-;;/m0../s1
• InChIKey: WRKXMSKUXZXDBH-CDEWPDHBSA-N
• XLogP: -2.08
• TPSA: 210.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.34
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	6
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 methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride?

The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride (CID 175713382) is methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride is COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N.Cl.Cl.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride?

The InChIKey is WRKXMSKUXZXDBH-CDEWPDHBSA-N. The full InChI is InChI=1S/C13H28N8O3.2ClH/c1-24-11(23)9(5-3-7-20-13(17)18)21-10(22)8(14)4-2-6-19-12(15)16;;/h8-9H,2-7,14H2,1H3,(H,21,22)(H4,15,16,19)(H4,17,18,20);2*1H/t8-,9-;;/m0../s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride?

methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride has a molecular weight of 417.34 g/mol, XLogP of -2.08, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride is sourced from PubChem (CID 175713382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).