N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium

C18H23N6O3Rf- — CID 59916851

About N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium (PubChem CID 59916851) has the molecular formula C18H23N6O3Rf- and a molecular weight of 638.42 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium
• PubChem CID: 59916851
• Molecular Formula: C18H23N6O3Rf-
• Molecular Weight: 638.42 g/mol
• Exact Mass: 638.31
• IUPAC Name: N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium
• SMILES: [CH2-]COc1cc(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)nc2ccccc12.[Rf]
• InChI: InChI=1S/C18H23N6O3.Rf/c1-2-27-15-10-14(23-12-7-4-3-6-11(12)15)17(26)24-13(16(19)25)8-5-9-22-18(20)21;/h3-4,6-7,10,13H,1-2,5,8-9H2,(H2,19,25)(H,24,26)(H4,20,21,22);/q-1;/t13-;/m0./s1
• InChIKey: CGADTPYTNPUQMW-ZOWNYOTGSA-N
• XLogP: 0.08
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.42
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium?

The IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium (CID 59916851) is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium.

What is the SMILES notation for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium?

The canonical SMILES for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium is [CH2-]COc1cc(C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)nc2ccccc12.[Rf].

What is the InChIKey of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium?

The InChIKey is CGADTPYTNPUQMW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H23N6O3.Rf/c1-2-27-15-10-14(23-12-7-4-3-6-11(12)15)17(26)24-13(16(19)25)8-5-9-22-18(20)21;/h3-4,6-7,10,13H,1-2,5,8-9H2,(H2,19,25)(H,24,26)(H4,20,21,22);/q-1;/t13-;/m0./s1.

What are the key properties of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium?

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium has a molecular weight of 638.42 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium is sourced from PubChem (CID 59916851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).