2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

C21H39N7O8 — CID 18242837

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18242837) has the molecular formula C21H39N7O8 and a molecular weight of 517.58 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18242837
• Molecular Formula: C21H39N7O8
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.29
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)O
• InChI: InChI=1S/C21H39N7O8/c1-10(2)9-14(20(35)36)27-19(34)16(11(3)29)28-18(33)13(6-7-15(30)31)26-17(32)12(22)5-4-8-25-21(23)24/h10-14,16,29H,4-9,22H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)(H4,23,24,25)
• InChIKey: UOXMMJOCGSJOPG-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	-2.80
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-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid (CID 18242837) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is UOXMMJOCGSJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O8/c1-10(2)9-14(20(35)36)27-19(34)16(11(3)29)28-18(33)13(6-7-15(30)31)26-17(32)12(22)5-4-8-25-21(23)24/h10-14,16,29H,4-9,22H2,1-3H3,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)(H4,23,24,25).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 517.58 g/mol, XLogP of -2.80, 17 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-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18242837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).