2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

C31H37N5O4S — CID 67030979

About 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate

2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (PubChem CID 67030979) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• PubChem CID: 67030979
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate
• SMILES: CC(C)COC(=O)n1nc(NC(=O)c2ccc(C(N)C(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21
• InChI: InChI=1S/C31H37N5O4S/c1-18(2)17-40-30(39)36-29-23(16-24(41-29)28(38)34-31(5,6)22-10-8-7-9-11-22)26(35-36)33-27(37)21-14-12-20(13-15-21)25(32)19(3)4/h7-16,18-19,25H,17,32H2,1-6H3,(H,34,38)(H,33,35,37)
• InChIKey: GNLVFOQHNBKRAB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 128.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The IUPAC name of 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate (CID 67030979) is 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The canonical SMILES for 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is CC(C)COC(=O)n1nc(NC(=O)c2ccc(C(N)C(C)C)cc2)c2cc(C(=O)NC(C)(C)c3ccccc3)sc21.

What is the InChIKey of 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

The InChIKey is GNLVFOQHNBKRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-18(2)17-40-30(39)36-29-23(16-24(41-29)28(38)34-31(5,6)22-10-8-7-9-11-22)26(35-36)33-27(37)21-14-12-20(13-15-21)25(32)19(3)4/h7-16,18-19,25H,17,32H2,1-6H3,(H,34,38)(H,33,35,37).

What are the key properties of 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate?

2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate has a molecular weight of 575.74 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[[4-(1-amino-2-methylpropyl)benzoyl]amino]-5-(2-phenylpropan-2-ylcarbamoyl)thieno[3,2-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).