(2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide

C27H29Cl2N5O3 — CID 175613933

About (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide (PubChem CID 175613933) has the molecular formula C27H29Cl2N5O3 and a molecular weight of 542.47 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
• PubChem CID: 175613933
• Molecular Formula: C27H29Cl2N5O3
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
• SMILES: NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1c(Cl)cc(O)cc1Cl
• InChI: InChI=1S/C27H29Cl2N5O3/c28-21-14-19(35)15-22(29)20(21)16-33-25(36)23(12-7-13-32-27(30)31)34-26(37)24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14-15,23-24,35H,7,12-13,16H2,(H,33,36)(H,34,37)(H4,30,31,32)/t23-/m1/s1
• InChIKey: VFGWPIFMZZBSCX-HSZRJFAPSA-N
• XLogP: 3.69
• TPSA: 142.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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 (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide (CID 175613933) is (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide is NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1c(Cl)cc(O)cc1Cl.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

The InChIKey is VFGWPIFMZZBSCX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29Cl2N5O3/c28-21-14-19(35)15-22(29)20(21)16-33-25(36)23(12-7-13-32-27(30)31)34-26(37)24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14-15,23-24,35H,7,12-13,16H2,(H,33,36)(H,34,37)(H4,30,31,32)/t23-/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide?

(2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide has a molecular weight of 542.47 g/mol, XLogP of 3.69, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide is sourced from PubChem (CID 175613933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).