methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene

C27H44N6O6 — CID 142199976

About methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene

methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene (PubChem CID 142199976) has the molecular formula C27H44N6O6 and a molecular weight of 548.69 g/mol. Its IUPAC name is methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene.

Molecular Properties

• Compound Name: methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene
• PubChem CID: 142199976
• Molecular Formula: C27H44N6O6
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.33
• IUPAC Name: methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene
• SMILES: C=CC.C=CCOc1ccc(C)cc1.COC(=O)CNC(=O)C(CCCCN=C(N)N)NC(=O)CNC(C)=O
• InChI: InChI=1S/C14H26N6O5.C10H12O.C3H6/c1-9(21)18-7-11(22)20-10(5-3-4-6-17-14(15)16)13(24)19-8-12(23)25-2;1-3-8-11-10-6-4-9(2)5-7-10;1-3-2/h10H,3-8H2,1-2H3,(H,18,21)(H,19,24)(H,20,22)(H4,15,16,17);3-7H,1,8H2,2H3;3H,1H2,2H3
• InChIKey: SJMVGRHXXNJOJF-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 187.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene?

The IUPAC name of methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene (CID 142199976) is methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene.

What is the SMILES notation for methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene?

The canonical SMILES for methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene is C=CC.C=CCOc1ccc(C)cc1.COC(=O)CNC(=O)C(CCCCN=C(N)N)NC(=O)CNC(C)=O.

What is the InChIKey of methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene?

The InChIKey is SJMVGRHXXNJOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O5.C10H12O.C3H6/c1-9(21)18-7-11(22)20-10(5-3-4-6-17-14(15)16)13(24)19-8-12(23)25-2;1-3-8-11-10-6-4-9(2)5-7-10;1-3-2/h10H,3-8H2,1-2H3,(H,18,21)(H,19,24)(H,20,22)(H4,15,16,17);3-7H,1,8H2,2H3;3H,1H2,2H3.

What are the key properties of methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene?

methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene has a molecular weight of 548.69 g/mol, XLogP of 1.09, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(2-acetamidoacetyl)amino]-6-(diaminomethylideneamino)hexanoyl]amino]acetate;1-methyl-4-prop-2-enoxybenzene;prop-1-ene is sourced from PubChem (CID 142199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).