4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C19H35N9O8 — CID 22701290

About 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22701290) has the molecular formula C19H35N9O8 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22701290
• Molecular Formula: C19H35N9O8
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H35N9O8/c1-8(29)14(17(34)27-11(18(35)36)7-13(22)31)28-16(33)10(3-2-6-25-19(23)24)26-15(32)9(20)4-5-12(21)30/h8-11,14,29H,2-7,20H2,1H3,(H2,21,30)(H2,22,31)(H,26,32)(H,27,34)(H,28,33)(H,35,36)(H4,23,24,25)
• InChIKey: CPGFFGAPAFEBJR-UHFFFAOYSA-N
• XLogP: -5.57
• TPSA: 321.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-5.57
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 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 22701290) is 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is CPGFFGAPAFEBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N9O8/c1-8(29)14(17(34)27-11(18(35)36)7-13(22)31)28-16(33)10(3-2-6-25-19(23)24)26-15(32)9(20)4-5-12(21)30/h8-11,14,29H,2-7,20H2,1H3,(H2,21,30)(H2,22,31)(H,26,32)(H,27,34)(H,28,33)(H,35,36)(H4,23,24,25).

What are the key properties of 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 517.54 g/mol, XLogP of -5.57, 17 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22701290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).