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

C29H33N5O5 — CID 54211311

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

2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid (PubChem CID 54211311) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid
• PubChem CID: 54211311
• Molecular Formula: C29H33N5O5
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.25
• IUPAC Name: 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid
• SMILES: NC(N)=NCCC[C@H](C(=O)NCC(=O)O)N(Cc1ccc(O)cc1)C(=O)Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C29H33N5O5/c30-29(31)32-16-4-7-25(28(39)33-18-27(37)38)34(19-21-10-14-24(35)15-11-21)26(36)17-20-8-12-23(13-9-20)22-5-2-1-3-6-22/h1-3,5-6,8-15,25,35H,4,7,16-19H2,(H,33,39)(H,37,38)(H4,30,31,32)/t25-/m1/s1
• InChIKey: PWDKMDGPSBLJEM-RUZDIDTESA-N
• XLogP: 2.25
• TPSA: 171.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.25
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 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid (CID 54211311) is 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid.

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

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

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

The InChIKey is PWDKMDGPSBLJEM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N5O5/c30-29(31)32-16-4-7-25(28(39)33-18-27(37)38)34(19-21-10-14-24(35)15-11-21)26(36)17-20-8-12-23(13-9-20)22-5-2-1-3-6-22/h1-3,5-6,8-15,25,35H,4,7,16-19H2,(H,33,39)(H,37,38)(H4,30,31,32)/t25-/m1/s1.

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

2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid has a molecular weight of 531.61 g/mol, XLogP of 2.25, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-[2-(4-phenylphenyl)acetyl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 54211311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).