6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

C36H59N5O5S — CID 145146272

About 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (PubChem CID 145146272) has the molecular formula C36H59N5O5S and a molecular weight of 673.97 g/mol. Its IUPAC name is 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

Molecular Properties

• Compound Name: 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
• PubChem CID: 145146272
• Molecular Formula: C36H59N5O5S
• Molecular Weight: 673.97 g/mol
• Exact Mass: 673.42
• IUPAC Name: 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
• SMILES: CCCCC(=O)N(C)C(CCc1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)OC)cs1)C(C)C.CNCCCCCC(N)=O
• InChI: InChI=1S/C29H43N3O4S.C7H16N2O/c1-7-8-14-27(33)32(5)25(20(2)3)15-16-26-31-24(19-37-26)28(34)30-23(17-21(4)29(35)36-6)18-22-12-10-9-11-13-22;1-9-6-4-2-3-5-7(8)10/h9-13,19-21,23,25H,7-8,14-18H2,1-6H3,(H,30,34);9H,2-6H2,1H3,(H2,8,10)
• InChIKey: GRERLHWAZIZVFT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 143.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.97
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?

The IUPAC name of 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (CID 145146272) is 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

What is the SMILES notation for 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?

The canonical SMILES for 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is CCCCC(=O)N(C)C(CCc1nc(C(=O)NC(Cc2ccccc2)CC(C)C(=O)OC)cs1)C(C)C.CNCCCCCC(N)=O.

What is the InChIKey of 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?

The InChIKey is GRERLHWAZIZVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4S.C7H16N2O/c1-7-8-14-27(33)32(5)25(20(2)3)15-16-26-31-24(19-37-26)28(34)30-23(17-21(4)29(35)36-6)18-22-12-10-9-11-13-22;1-9-6-4-2-3-5-7(8)10/h9-13,19-21,23,25H,7-8,14-18H2,1-6H3,(H,30,34);9H,2-6H2,1H3,(H2,8,10).

What are the key properties of 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?

6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate has a molecular weight of 673.97 g/mol, XLogP of 5.54, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(methylamino)hexanamide;methyl 2-methyl-4-[[2-[4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 145146272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).