N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride

C20H28Cl2N6O4 — CID 72943131

About N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride

N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride (PubChem CID 72943131) has the molecular formula C20H28Cl2N6O4 and a molecular weight of 487.39 g/mol. Its IUPAC name is N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride
• PubChem CID: 72943131
• Molecular Formula: C20H28Cl2N6O4
• Molecular Weight: 487.39 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride
• SMILES: COc1cc(C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)cc2ccccc12.Cl.Cl
• InChI: InChI=1S/C20H26N6O4.2ClH/c1-30-16-10-13(9-12-5-2-3-6-14(12)16)18(28)26-19(29)15(25-17(27)11-21)7-4-8-24-20(22)23;;/h2-3,5-6,9-10,15H,4,7-8,11,21H2,1H3,(H,25,27)(H4,22,23,24)(H,26,28,29);2*1H/t15-;;/m0../s1
• InChIKey: XMBCFPSBCVJPGY-CKUXDGONSA-N
• XLogP: 0.45
• TPSA: 174.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	5
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 N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride?

The IUPAC name of N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride (CID 72943131) is N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride.

What is the SMILES notation for N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride?

The canonical SMILES for N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride is COc1cc(C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)cc2ccccc12.Cl.Cl.

What is the InChIKey of N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride?

The InChIKey is XMBCFPSBCVJPGY-CKUXDGONSA-N. The full InChI is InChI=1S/C20H26N6O4.2ClH/c1-30-16-10-13(9-12-5-2-3-6-14(12)16)18(28)26-19(29)15(25-17(27)11-21)7-4-8-24-20(22)23;;/h2-3,5-6,9-10,15H,4,7-8,11,21H2,1H3,(H,25,27)(H4,22,23,24)(H,26,28,29);2*1H/t15-;;/m0../s1.

What are the key properties of N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride?

N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride has a molecular weight of 487.39 g/mol, XLogP of 0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]-4-methoxynaphthalene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 72943131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).