2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C22H40N10O6 — CID 22650718

About 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22650718) has the molecular formula C22H40N10O6 and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 22650718
• Molecular Formula: C22H40N10O6
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.31
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C22H40N10O6/c1-12(33)17(32-18(34)14(24)5-4-8-28-22(25)26)20(36)30-15(6-2-3-7-23)19(35)31-16(21(37)38)9-13-10-27-11-29-13/h10-12,14-17,33H,2-9,23-24H2,1H3,(H,27,29)(H,30,36)(H,31,35)(H,32,34)(H,37,38)(H4,25,26,28)
• InChIKey: HRAKGAVNWMPPAS-UHFFFAOYSA-N
• XLogP: -3.62
• TPSA: 289.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22650718) is 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(O)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is HRAKGAVNWMPPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N10O6/c1-12(33)17(32-18(34)14(24)5-4-8-28-22(25)26)20(36)30-15(6-2-3-7-23)19(35)31-16(21(37)38)9-13-10-27-11-29-13/h10-12,14-17,33H,2-9,23-24H2,1H3,(H,27,29)(H,30,36)(H,31,35)(H,32,34)(H,37,38)(H4,25,26,28).

What are the key properties of 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 540.63 g/mol, XLogP of -3.62, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22650718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).