benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H33N3O3S — CID 98202151

About benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98202151) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98202151
• Molecular Formula: C29H33N3O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.22
• IUPAC Name: benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cc(C)ccc3C)N12
• InChI: InChI=1S/C29H33N3O3S/c1-6-20(4)30-25(33)15-23-17-36-29-31-21(5)26(28(34)35-16-22-10-8-7-9-11-22)27(32(23)29)24-14-18(2)12-13-19(24)3/h7-14,17,20,27H,6,15-16H2,1-5H3,(H,30,33)/t20-,27+/m1/s1
• InChIKey: JASMGDJQNRVEOE-HRFSGMKKSA-N
• XLogP: 5.93
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98202151) is benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC[C@@H](C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cc(C)ccc3C)N12.

What is the InChIKey of benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JASMGDJQNRVEOE-HRFSGMKKSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-6-20(4)30-25(33)15-23-17-36-29-31-21(5)26(28(34)35-16-22-10-8-7-9-11-22)27(32(23)29)24-14-18(2)12-13-19(24)3/h7-14,17,20,27H,6,15-16H2,1-5H3,(H,30,33)/t20-,27+/m1/s1.

What are the key properties of benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.67 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98202151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).