N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)

C76H70Cl4N8O10 — CID 11981550

About N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)

N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid) (PubChem CID 11981550) has the molecular formula C76H70Cl4N8O10 and a molecular weight of 1397.25 g/mol. Its IUPAC name is N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid).

Molecular Properties

• Compound Name: N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)
• PubChem CID: 11981550
• Molecular Formula: C76H70Cl4N8O10
• Molecular Weight: 1397.25 g/mol
• Exact Mass: 1394.40
• IUPAC Name: N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)
• SMILES: O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3ccccc3)cc2)cc1.O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(CNCCNCc2ccccc2)cc1
• InChI: InChI=1S/2C30H25Cl2N3O5.C16H20N2/c2*31-23-14-24(32)16-25(15-23)34-30(40)35(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*1-16,27,36H,17-18H2,(H,33,37)(H,34,40)(H,38,39);1-10,17-18H,11-14H2/t2*27-;/m11./s1
• InChIKey: PDAWFTDCGABJPT-OFEQCWHFSA-N
• XLogP: 14.71
• TPSA: 262.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.25
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)?

The IUPAC name of N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid) (CID 11981550) is N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid).

What is the SMILES notation for N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)?

The canonical SMILES for N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid) is O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3ccccc3)cc2)cc1.O=C(NC[C@@H](O)C(=O)O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3ccccc3)cc2)cc1.c1ccc(CNCCNCc2ccccc2)cc1.

What is the InChIKey of N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)?

The InChIKey is PDAWFTDCGABJPT-OFEQCWHFSA-N. The full InChI is InChI=1S/2C30H25Cl2N3O5.C16H20N2/c2*31-23-14-24(32)16-25(15-23)34-30(40)35(26-12-10-21(11-13-26)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(37)33-17-27(36)29(38)39;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*1-16,27,36H,17-18H2,(H,33,37)(H,34,40)(H,38,39);1-10,17-18H,11-14H2/t2*27-;/m11./s1.

What are the key properties of N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid)?

N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid) has a molecular weight of 1397.25 g/mol, XLogP of 14.71, 25 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-dibenzylethane-1,2-diamine;bis((2R)-3-[[4-[[N-[(3,5-dichlorophenyl)carbamoyl]-4-phenylanilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid) is sourced from PubChem (CID 11981550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).