methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate

C24H46N8O6 — CID 23462828

About methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate

methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate (PubChem CID 23462828) has the molecular formula C24H46N8O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate
• PubChem CID: 23462828
• Molecular Formula: C24H46N8O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.35
• IUPAC Name: methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C
• InChI: InChI=1S/C24H46N8O6/c1-13(2)11-15(25)20(34)30-17(8-9-19(26)33)22(36)31-16(7-6-10-29-24(27)28)21(35)32-18(12-14(3)4)23(37)38-5/h13-18H,6-12,25H2,1-5H3,(H2,26,33)(H,30,34)(H,31,36)(H,32,35)(H4,27,28,29)
• InChIKey: JJDNXZJZHNNUTL-UHFFFAOYSA-N
• XLogP: -1.65
• TPSA: 247.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	7
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 methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate (CID 23462828) is methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(C)C.

What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate?

The InChIKey is JJDNXZJZHNNUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N8O6/c1-13(2)11-15(25)20(34)30-17(8-9-19(26)33)22(36)31-16(7-6-10-29-24(27)28)21(35)32-18(12-14(3)4)23(37)38-5/h13-18H,6-12,25H2,1-5H3,(H2,26,33)(H,30,34)(H,31,36)(H,32,35)(H4,27,28,29).

What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate?

methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate has a molecular weight of 542.68 g/mol, XLogP of -1.65, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 23462828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).