methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C28H35FN4O5 — CID 91333017

About methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 91333017) has the molecular formula C28H35FN4O5 and a molecular weight of 526.61 g/mol. Its IUPAC name is methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 91333017
• Molecular Formula: C28H35FN4O5
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.26
• IUPAC Name: methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(C2CCCN2c2ccc(F)cc2)cc1)C(C)OC
• InChI: InChI=1S/C28H35FN4O5/c1-18(37-2)25(31-28(36)38-3)27(35)33-17-5-7-24(33)26(34)30-21-12-8-19(9-13-21)23-6-4-16-32(23)22-14-10-20(29)11-15-22/h8-15,18,23-25H,4-7,16-17H2,1-3H3,(H,30,34)(H,31,36)
• InChIKey: YAKOSQVQGXUOQZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 91333017) is methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(C2CCCN2c2ccc(F)cc2)cc1)C(C)OC.

What is the InChIKey of methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is YAKOSQVQGXUOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O5/c1-18(37-2)25(31-28(36)38-3)27(35)33-17-5-7-24(33)26(34)30-21-12-8-19(9-13-21)23-6-4-16-32(23)22-14-10-20(29)11-15-22/h8-15,18,23-25H,4-7,16-17H2,1-3H3,(H,30,34)(H,31,36).

What are the key properties of methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 526.61 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[[4-[1-(4-fluorophenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91333017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).