methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate

C35H37N5O4 — CID 10281988

About methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate

methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate (PubChem CID 10281988) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate
• PubChem CID: 10281988
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate
• SMILES: COC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H37N5O4/c1-44-34(43)29(18-11-23-38-35(36)37)39-33(42)31(30(26-14-7-3-8-15-26)27-16-9-4-10-17-27)40-32(41)28-21-19-25(20-22-28)24-12-5-2-6-13-24/h2-10,12-17,19-22,29-31H,11,18,23H2,1H3,(H,39,42)(H,40,41)(H4,36,37,38)
• InChIKey: XHWPDJXUXNVCMF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 148.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.00
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': '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-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate?

The IUPAC name of methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate (CID 10281988) is methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate.

What is the SMILES notation for methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate?

The canonical SMILES for methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate is COC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)c1ccc(-c2ccccc2)cc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate?

The InChIKey is XHWPDJXUXNVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-44-34(43)29(18-11-23-38-35(36)37)39-33(42)31(30(26-14-7-3-8-15-26)27-16-9-4-10-17-27)40-32(41)28-21-19-25(20-22-28)24-12-5-2-6-13-24/h2-10,12-17,19-22,29-31H,11,18,23H2,1H3,(H,39,42)(H,40,41)(H4,36,37,38).

What are the key properties of methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate?

methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate has a molecular weight of 591.71 g/mol, XLogP of 4.00, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(diaminomethylideneamino)-2-[[3,3-diphenyl-2-[(4-phenylbenzoyl)amino]propanoyl]amino]pentanoate is sourced from PubChem (CID 10281988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).