methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate

C20H28N6O4 — CID 58003116

About methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate

methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate (PubChem CID 58003116) has the molecular formula C20H28N6O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate
• PubChem CID: 58003116
• Molecular Formula: C20H28N6O4
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.24
• IUPAC Name: methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate
• SMILES: [2H]C([2H])([2H])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)OC
• InChI: InChI=1S/C20H28N6O4/c1-12(27)25-17(10-13-11-24-15-7-4-3-6-14(13)15)18(28)26-16(19(29)30-2)8-5-9-23-20(21)22/h3-4,6-7,11,16-17,24H,5,8-10H2,1-2H3,(H,25,27)(H,26,28)(H4,21,22,23)/i1D3
• InChIKey: PIUBECDFKOBNTR-FIBGUPNXSA-N
• XLogP: -0.07
• TPSA: 164.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	5
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 methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate?

The IUPAC name of methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate (CID 58003116) is methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate.

What is the SMILES notation for methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate?

The canonical SMILES for methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate is [2H]C([2H])([2H])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCN=C(N)N)C(=O)OC.

What is the InChIKey of methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate?

The InChIKey is PIUBECDFKOBNTR-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-12(27)25-17(10-13-11-24-15-7-4-3-6-14(13)15)18(28)26-16(19(29)30-2)8-5-9-23-20(21)22/h3-4,6-7,11,16-17,24H,5,8-10H2,1-2H3,(H,25,27)(H,26,28)(H4,21,22,23)/i1D3.

What are the key properties of methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate?

methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate has a molecular weight of 419.50 g/mol, XLogP of -0.07, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 58003116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).