2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

C23H37N7O6 — CID 22703210

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 22703210) has the molecular formula C23H37N7O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• PubChem CID: 22703210
• Molecular Formula: C23H37N7O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.28
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• SMILES: CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H37N7O6/c1-13(2)10-16(24)20(34)29-17(4-3-9-27-23(25)26)22(36)30-18(21(35)28-12-19(32)33)11-14-5-7-15(31)8-6-14/h5-8,13,16-18,31H,3-4,9-12,24H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)(H,32,33)(H4,25,26,27)
• InChIKey: NXUWASUIZGJCNX-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 22703210) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is CC(C)CC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The InChIKey is NXUWASUIZGJCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O6/c1-13(2)10-16(24)20(34)29-17(4-3-9-27-23(25)26)22(36)30-18(21(35)28-12-19(32)33)11-14-5-7-15(31)8-6-14/h5-8,13,16-18,31H,3-4,9-12,24H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)(H,32,33)(H4,25,26,27).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 507.59 g/mol, XLogP of -1.47, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 22703210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).