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

C21H34N10O8 — CID 18243068

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

2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (PubChem CID 18243068) has the molecular formula C21H34N10O8 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• PubChem CID: 18243068
• Molecular Formula: C21H34N10O8
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.26
• IUPAC Name: 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C21H34N10O8/c22-11(2-1-5-27-21(24)25)17(35)29-12(3-4-15(23)32)18(36)30-13(6-10-8-26-9-28-10)19(37)31-14(20(38)39)7-16(33)34/h8-9,11-14H,1-7,22H2,(H2,23,32)(H,26,28)(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)(H4,24,25,27)
• InChIKey: YFPAEKDXWXUYSC-UHFFFAOYSA-N
• XLogP: -4.39
• TPSA: 324.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	-4.39
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-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid (CID 18243068) is 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is YFPAEKDXWXUYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N10O8/c22-11(2-1-5-27-21(24)25)17(35)29-12(3-4-15(23)32)18(36)30-13(6-10-8-26-9-28-10)19(37)31-14(20(38)39)7-16(33)34/h8-9,11-14H,1-7,22H2,(H2,23,32)(H,26,28)(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)(H4,24,25,27).

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

2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid has a molecular weight of 554.57 g/mol, XLogP of -4.39, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18243068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).