2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C22H39N11O6 — CID 22655491

About 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 22655491) has the molecular formula C22H39N11O6 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 22655491
• Molecular Formula: C22H39N11O6
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.31
• IUPAC Name: 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C22H39N11O6/c23-6-2-1-4-14(19(36)32-15(21(38)39)5-3-7-29-22(26)27)31-20(37)16(8-12-10-28-11-30-12)33-18(35)13(24)9-17(25)34/h10-11,13-16H,1-9,23-24H2,(H2,25,34)(H,28,30)(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,26,27,29)
• InChIKey: MYUJMAIDPDDUGC-UHFFFAOYSA-N
• XLogP: -4.12
• TPSA: 312.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	-4.12
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-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 22655491) is 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)CC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is MYUJMAIDPDDUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N11O6/c23-6-2-1-4-14(19(36)32-15(21(38)39)5-3-7-29-22(26)27)31-20(37)16(8-12-10-28-11-30-12)33-18(35)13(24)9-17(25)34/h10-11,13-16H,1-9,23-24H2,(H2,25,34)(H,28,30)(H,31,37)(H,32,36)(H,33,35)(H,38,39)(H4,26,27,29).

What are the key properties of 2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 553.63 g/mol, XLogP of -4.12, 19 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-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 22655491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).