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

C22H38N10O7 — CID 18493252

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 18493252) has the molecular formula C22H38N10O7 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 18493252
• Molecular Formula: C22H38N10O7
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H38N10O7/c23-6-2-1-4-14(20(37)32-16(21(38)39)9-17(33)34)31-19(36)15(5-3-7-28-22(25)26)30-18(35)13(24)8-12-10-27-11-29-12/h10-11,13-16H,1-9,23-24H2,(H,27,29)(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39)(H4,25,26,28)
• InChIKey: GINCFMZORPCBTB-UHFFFAOYSA-N
• XLogP: -3.52
• TPSA: 307.02 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	554.61
LogP ≤ 5	-3.52
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-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid (CID 18493252) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is GINCFMZORPCBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N10O7/c23-6-2-1-4-14(20(37)32-16(21(38)39)9-17(33)34)31-19(36)15(5-3-7-28-22(25)26)30-18(35)13(24)8-12-10-27-11-29-12/h10-11,13-16H,1-9,23-24H2,(H,27,29)(H,30,35)(H,31,36)(H,32,37)(H,33,34)(H,38,39)(H4,25,26,28).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 554.61 g/mol, XLogP of -3.52, 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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 18493252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).