5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C23H40N10O7 — CID 18494847

About 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18494847) has the molecular formula C23H40N10O7 and a molecular weight of 568.64 g/mol. Its IUPAC name is 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18494847
• Molecular Formula: C23H40N10O7
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.31
• IUPAC Name: 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C23H40N10O7/c24-8-2-1-4-15(20(37)33-17(22(39)40)5-3-9-29-23(26)27)32-21(38)16(6-7-18(34)35)31-19(36)14(25)10-13-11-28-12-30-13/h11-12,14-17H,1-10,24-25H2,(H,28,30)(H,31,36)(H,32,38)(H,33,37)(H,34,35)(H,39,40)(H4,26,27,29)
• InChIKey: ALSDFTMLEPNANY-UHFFFAOYSA-N
• XLogP: -3.13
• TPSA: 307.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	-3.13
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 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18494847) is 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ALSDFTMLEPNANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N10O7/c24-8-2-1-4-15(20(37)33-17(22(39)40)5-3-9-29-23(26)27)32-21(38)16(6-7-18(34)35)31-19(36)14(25)10-13-11-28-12-30-13/h11-12,14-17H,1-10,24-25H2,(H,28,30)(H,31,36)(H,32,38)(H,33,37)(H,34,35)(H,39,40)(H4,26,27,29).

What are the key properties of 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 568.64 g/mol, XLogP of -3.13, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).