1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide

C27H40N4O4S — CID 177202004

About 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide

1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 177202004) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 177202004
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)NC(C(=O)N1CCCC1C(=O)NCC1=CCC(c2scnc2C)C=C1OC(C)C)C(C)(C)C
• InChI: InChI=1S/C27H40N4O4S/c1-16(2)35-22-13-19(23-17(3)29-15-36-23)10-11-20(22)14-28-25(33)21-9-8-12-31(21)26(34)24(27(5,6)7)30-18(4)32/h11,13,15-16,19,21,24H,8-10,12,14H2,1-7H3,(H,28,33)(H,30,32)
• InChIKey: WCQRZULVEUYWAH-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide (CID 177202004) is 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)NC(C(=O)N1CCCC1C(=O)NCC1=CCC(c2scnc2C)C=C1OC(C)C)C(C)(C)C.

What is the InChIKey of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is WCQRZULVEUYWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-16(2)35-22-13-19(23-17(3)29-15-36-23)10-11-20(22)14-28-25(33)21-9-8-12-31(21)26(34)24(27(5,6)7)30-18(4)32/h11,13,15-16,19,21,24H,8-10,12,14H2,1-7H3,(H,28,33)(H,30,32).

What are the key properties of 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide?

1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)-6-propan-2-yloxycyclohexa-1,5-dien-1-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177202004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).