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

C20H37N9O7 — CID 22701350

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

4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22701350) has the molecular formula C20H37N9O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22701350
• Molecular Formula: C20H37N9O7
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.28
• IUPAC Name: 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)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/C20H37N9O7/c1-9(2)15(18(34)28-12(19(35)36)8-14(23)31)29-17(33)11(4-3-7-26-20(24)25)27-16(32)10(21)5-6-13(22)30/h9-12,15H,3-8,21H2,1-2H3,(H2,22,30)(H2,23,31)(H,27,32)(H,28,34)(H,29,33)(H,35,36)(H4,24,25,26)
• InChIKey: UKNXUNUOCNRHSN-UHFFFAOYSA-N
• XLogP: -4.30
• TPSA: 301.20 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	515.57
LogP ≤ 5	-4.30
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 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 22701350) is 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]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-methylbutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is CC(C)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-methylbutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is UKNXUNUOCNRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N9O7/c1-9(2)15(18(34)28-12(19(35)36)8-14(23)31)29-17(33)11(4-3-7-26-20(24)25)27-16(32)10(21)5-6-13(22)30/h9-12,15H,3-8,21H2,1-2H3,(H2,22,30)(H2,23,31)(H,27,32)(H,28,34)(H,29,33)(H,35,36)(H4,24,25,26).

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

4-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 515.57 g/mol, XLogP of -4.30, 17 rotatable bonds, 9 hydrogen bond donors, and 8 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-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22701350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).