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

C21H33N7O7 — CID 22650857

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (PubChem CID 22650857) has the molecular formula C21H33N7O7 and a molecular weight of 495.54 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• PubChem CID: 22650857
• Molecular Formula: C21H33N7O7
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.24
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C21H33N7O7/c1-11(29)17(28-18(33)14(22)3-2-8-25-21(23)24)20(35)27-15(19(34)26-10-16(31)32)9-12-4-6-13(30)7-5-12/h4-7,11,14-15,17,29-30H,2-3,8-10,22H2,1H3,(H,26,34)(H,27,35)(H,28,33)(H,31,32)(H4,23,24,25)
• InChIKey: JTJBIWMIPVCSNC-UHFFFAOYSA-N
• XLogP: -3.13
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid (CID 22650857) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is CC(O)C(NC(=O)C(N)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-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid?

The InChIKey is JTJBIWMIPVCSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O7/c1-11(29)17(28-18(33)14(22)3-2-8-25-21(23)24)20(35)27-15(19(34)26-10-16(31)32)9-12-4-6-13(30)7-5-12/h4-7,11,14-15,17,29-30H,2-3,8-10,22H2,1H3,(H,26,34)(H,27,35)(H,28,33)(H,31,32)(H4,23,24,25).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid has a molecular weight of 495.54 g/mol, XLogP of -3.13, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 22650857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).