2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

C21H39N9O7 — CID 18242955

About 2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid

2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18242955) has the molecular formula C21H39N9O7 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18242955
• Molecular Formula: C21H39N9O7
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.30
• IUPAC Name: 2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H39N9O7/c1-3-10(2)16(20(36)37)30-19(35)13(9-15(24)32)29-18(34)12(6-7-14(23)31)28-17(33)11(22)5-4-8-27-21(25)26/h10-13,16H,3-9,22H2,1-2H3,(H2,23,31)(H2,24,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H4,25,26,27)
• InChIKey: MNVHRQQFRYEOQC-UHFFFAOYSA-N
• XLogP: -3.91
• TPSA: 301.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	-3.91
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-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 18242955) is 2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

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

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

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

The InChIKey is MNVHRQQFRYEOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N9O7/c1-3-10(2)16(20(36)37)30-19(35)13(9-15(24)32)29-18(34)12(6-7-14(23)31)28-17(33)11(22)5-4-8-27-21(25)26/h10-13,16H,3-9,22H2,1-2H3,(H2,23,31)(H2,24,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H4,25,26,27).

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

2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 529.60 g/mol, XLogP of -3.91, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18242955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).