2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

C23H39N9O7 — CID 18244656

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18244656) has the molecular formula C23H39N9O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 18244656
• Molecular Formula: C23H39N9O7
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.30
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H39N9O7/c1-12(2)8-16(31-19(35)14(24)4-3-7-28-23(25)26)20(36)32-17(9-13-10-27-11-29-13)21(37)30-15(22(38)39)5-6-18(33)34/h10-12,14-17H,3-9,24H2,1-2H3,(H,27,29)(H,30,37)(H,31,35)(H,32,36)(H,33,34)(H,38,39)(H4,25,26,28)
• InChIKey: HWFTVMWZHBBYNP-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 281.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (CID 18244656) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is CC(C)CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The InChIKey is HWFTVMWZHBBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N9O7/c1-12(2)8-16(31-19(35)14(24)4-3-7-28-23(25)26)20(36)32-17(9-13-10-27-11-29-13)21(37)30-15(22(38)39)5-6-18(33)34/h10-12,14-17H,3-9,24H2,1-2H3,(H,27,29)(H,30,37)(H,31,35)(H,32,36)(H,33,34)(H,38,39)(H4,25,26,28).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 553.62 g/mol, XLogP of -2.22, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18244656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).