N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide

C40H65N5O6S — CID 123974896

About N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide

N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123974896) has the molecular formula C40H65N5O6S and a molecular weight of 744.06 g/mol. Its IUPAC name is N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123974896
• Molecular Formula: C40H65N5O6S
• Molecular Weight: 744.06 g/mol
• Exact Mass: 743.47
• IUPAC Name: N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(C)CC(=O)N(C)C(CC(CC(C)=O)c1nc(C(=O)NC(CC2=CC=CCC2)CC(C)C(=O)NCCNC(=O)C(C)(C)CCO)cs1)C(C)C
• InChI: InChI=1S/C40H65N5O6S/c1-10-27(4)20-35(48)45(9)34(26(2)3)24-31(22-29(6)47)38-44-33(25-52-38)37(50)43-32(23-30-14-12-11-13-15-30)21-28(5)36(49)41-17-18-42-39(51)40(7,8)16-19-46/h11-12,14,25-28,31-32,34,46H,10,13,15-24H2,1-9H3,(H,41,49)(H,42,51)(H,43,50)
• InChIKey: XGBPFSIZZQAOKU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.06
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
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 N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide (CID 123974896) is N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide is CCC(C)CC(=O)N(C)C(CC(CC(C)=O)c1nc(C(=O)NC(CC2=CC=CCC2)CC(C)C(=O)NCCNC(=O)C(C)(C)CCO)cs1)C(C)C.

What is the InChIKey of N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is XGBPFSIZZQAOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N5O6S/c1-10-27(4)20-35(48)45(9)34(26(2)3)24-31(22-29(6)47)38-44-33(25-52-38)37(50)43-32(23-30-14-12-11-13-15-30)21-28(5)36(49)41-17-18-42-39(51)40(7,8)16-19-46/h11-12,14,25-28,31-32,34,46H,10,13,15-24H2,1-9H3,(H,41,49)(H,42,51)(H,43,50).

What are the key properties of N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide?

N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 744.06 g/mol, XLogP of 5.95, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexa-1,3-dien-1-yl-5-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylamino]-4-methyl-5-oxopentan-2-yl]-2-[7-methyl-6-[methyl(3-methylpentanoyl)amino]-2-oxooctan-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123974896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).