benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C27H28N4O4S — CID 91575163

About benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91575163) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 91575163
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(NCc1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1)C1CC1
• InChI: InChI=1S/C27H28N4O4S/c32-24(21-10-11-21)29-17-19-8-12-22(13-9-19)31(26-28-14-16-36-26)25(33)23-7-4-15-30(23)27(34)35-18-20-5-2-1-3-6-20/h1-3,5-6,8-9,12-14,16,21,23H,4,7,10-11,15,17-18H2,(H,29,32)
• InChIKey: IZSKTFDWDKCMCS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91575163) is benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(NCc1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1)C1CC1.

What is the InChIKey of benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is IZSKTFDWDKCMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c32-24(21-10-11-21)29-17-19-8-12-22(13-9-19)31(26-28-14-16-36-26)25(33)23-7-4-15-30(23)27(34)35-18-20-5-2-1-3-6-20/h1-3,5-6,8-9,12-14,16,21,23H,4,7,10-11,15,17-18H2,(H,29,32).

What are the key properties of benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91575163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).