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

C26H29N5O5 — CID 54131793

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

2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid (PubChem CID 54131793) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid
• PubChem CID: 54131793
• Molecular Formula: C26H29N5O5
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid
• SMILES: NC(N)=NCCC[C@H](C(=O)NCC(=O)O)N(Cc1ccc(O)cc1)C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H29N5O5/c27-26(28)29-13-3-6-22(24(35)30-15-23(33)34)31(16-17-7-11-21(32)12-8-17)25(36)20-10-9-18-4-1-2-5-19(18)14-20/h1-2,4-5,7-12,14,22,32H,3,6,13,15-16H2,(H,30,35)(H,33,34)(H4,27,28,29)/t22-/m1/s1
• InChIKey: NUWOLQDMOORYLQ-JOCHJYFZSA-N
• XLogP: 1.81
• TPSA: 171.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	1.81
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-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid (CID 54131793) is 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid is NC(N)=NCCC[C@H](C(=O)NCC(=O)O)N(Cc1ccc(O)cc1)C(=O)c1ccc2ccccc2c1.

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

The InChIKey is NUWOLQDMOORYLQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29N5O5/c27-26(28)29-13-3-6-22(24(35)30-15-23(33)34)31(16-17-7-11-21(32)12-8-17)25(36)20-10-9-18-4-1-2-5-19(18)14-20/h1-2,4-5,7-12,14,22,32H,3,6,13,15-16H2,(H,30,35)(H,33,34)(H4,27,28,29)/t22-/m1/s1.

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

2-[[(2R)-5-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid has a molecular weight of 491.55 g/mol, XLogP of 1.81, 11 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-(naphthalene-2-carbonyl)amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 54131793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).