4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid

C30H45N3O6S — CID 123412507

About 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid

4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid (PubChem CID 123412507) has the molecular formula C30H45N3O6S and a molecular weight of 575.77 g/mol. Its IUPAC name is 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid
• PubChem CID: 123412507
• Molecular Formula: C30H45N3O6S
• Molecular Weight: 575.77 g/mol
• Exact Mass: 575.30
• IUPAC Name: 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid
• SMILES: CCCCC(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(CC2=CC=CCC2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C30H45N3O6S/c1-7-8-14-27(35)33(6)25(19(2)3)17-26(39-21(5)34)29-32-24(18-40-29)28(36)31-23(15-20(4)30(37)38)16-22-12-10-9-11-13-22/h9-10,12,18-20,23,25-26H,7-8,11,13-17H2,1-6H3,(H,31,36)(H,37,38)
• InChIKey: WTCGDDSXLIUACS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.77
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid?

The IUPAC name of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid (CID 123412507) is 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid.

What is the SMILES notation for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid?

The canonical SMILES for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid is CCCCC(=O)N(C)C(CC(OC(C)=O)c1nc(C(=O)NC(CC2=CC=CCC2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid?

The InChIKey is WTCGDDSXLIUACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O6S/c1-7-8-14-27(35)33(6)25(19(2)3)17-26(39-21(5)34)29-32-24(18-40-29)28(36)31-23(15-20(4)30(37)38)16-22-12-10-9-11-13-22/h9-10,12,18-20,23,25-26H,7-8,11,13-17H2,1-6H3,(H,31,36)(H,37,38).

What are the key properties of 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid?

4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid has a molecular weight of 575.77 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[1-acetyloxy-4-methyl-3-[methyl(pentanoyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-cyclohexa-1,3-dien-1-yl-2-methylpentanoic acid is sourced from PubChem (CID 123412507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).