2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid

C35H37N5O4 — CID 54572534

About 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid

2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid (PubChem CID 54572534) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
• PubChem CID: 54572534
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
• SMILES: NC(N)=NCCC[C@H](C(=O)NCC(=O)O)N(Cc1ccc(-c2ccccc2)cc1)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H37N5O4/c36-35(37)38-22-10-17-30(33(43)39-23-31(41)42)40(24-25-18-20-27(21-19-25)26-11-4-1-5-12-26)34(44)32(28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-9,11-16,18-21,30,32H,10,17,22-24H2,(H,39,43)(H,41,42)(H4,36,37,38)/t30-/m1/s1
• InChIKey: ZYIINFCWRODKDM-SSEXGKCCSA-N
• XLogP: 4.14
• TPSA: 151.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
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 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid (CID 54572534) is 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid is NC(N)=NCCC[C@H](C(=O)NCC(=O)O)N(Cc1ccc(-c2ccccc2)cc1)C(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid?

The InChIKey is ZYIINFCWRODKDM-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H37N5O4/c36-35(37)38-22-10-17-30(33(43)39-23-31(41)42)40(24-25-18-20-27(21-19-25)26-11-4-1-5-12-26)34(44)32(28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-9,11-16,18-21,30,32H,10,17,22-24H2,(H,39,43)(H,41,42)(H4,36,37,38)/t30-/m1/s1.

What are the key properties of 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid?

2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid has a molecular weight of 591.71 g/mol, XLogP of 4.14, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 54572534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).