2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide

C45H50FN5O8S — CID 90881897

IUPAC2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide
SMILESCOc1ccc(C2CC(=O)N(C(C(=O)Nc3cccc(F)c3)C(C(=O)Nc3cc(C)ns3)N3CC(c4ccc(OC)c(OCC5CC5)c4)CC3=O)C2)cc1OCC1CCC1
InChIInChI=1S/C45H50FN5O8S/c1-26-16-39(60-49-26)48-45(55)43(51-23-32(20-41(51)53)30-13-15-36(57-3)38(18-30)59-25-28-10-11-28)42(44(54)47-34-9-5-8-33(46)21-34)50-22-31(19-40(50)52)29-12-14-35(56-2)37(17-29)58-24-27-6-4-7-27/h5,8-9,12-18,21,27-28,31-32,42-43H,4,6-7,10-11,19-20,22-25H2,1-3H3,(H,47,54)(H,48,55)
InChIKeySMBPXLCCNCODBK-UHFFFAOYSA-N
MW839.99 g/mol
LogP6.92
Rot. Bonds17

About 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide

2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide (PubChem CID 90881897) has the molecular formula C45H50FN5O8S and a molecular weight of 839.99 g/mol. Its IUPAC name is 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide.

Molecular Properties

Compound Name2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide
PubChem CID90881897
Molecular FormulaC45H50FN5O8S
Molecular Weight839.99 g/mol
Exact Mass839.34
IUPAC Name2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide
SMILESCOc1ccc(C2CC(=O)N(C(C(=O)Nc3cccc(F)c3)C(C(=O)Nc3cc(C)ns3)N3CC(c4ccc(OC)c(OCC5CC5)c4)CC3=O)C2)cc1OCC1CCC1
InChIInChI=1S/C45H50FN5O8S/c1-26-16-39(60-49-26)48-45(55)43(51-23-32(20-41(51)53)30-13-15-36(57-3)38(18-30)59-25-28-10-11-28)42(44(54)47-34-9-5-8-33(46)21-34)50-22-31(19-40(50)52)29-12-14-35(56-2)37(17-29)58-24-27-6-4-7-27/h5,8-9,12-18,21,27-28,31-32,42-43H,4,6-7,10-11,19-20,22-25H2,1-3H3,(H,47,54)(H,48,55)
InChIKeySMBPXLCCNCODBK-UHFFFAOYSA-N
XLogP6.92
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.99
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide?
The IUPAC name of 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide (CID 90881897) is 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide.
What is the SMILES notation for 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide?
The canonical SMILES for 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide is COc1ccc(C2CC(=O)N(C(C(=O)Nc3cccc(F)c3)C(C(=O)Nc3cc(C)ns3)N3CC(c4ccc(OC)c(OCC5CC5)c4)CC3=O)C2)cc1OCC1CCC1.
What is the InChIKey of 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide?
The InChIKey is SMBPXLCCNCODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50FN5O8S/c1-26-16-39(60-49-26)48-45(55)43(51-23-32(20-41(51)53)30-13-15-36(57-3)38(18-30)59-25-28-10-11-28)42(44(54)47-34-9-5-8-33(46)21-34)50-22-31(19-40(50)52)29-12-14-35(56-2)37(17-29)58-24-27-6-4-7-27/h5,8-9,12-18,21,27-28,31-32,42-43H,4,6-7,10-11,19-20,22-25H2,1-3H3,(H,47,54)(H,48,55).
What are the key properties of 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide?
2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide has a molecular weight of 839.99 g/mol, XLogP of 6.92, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(cyclobutylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-3-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N-(3-fluorophenyl)-N'-(3-methyl-1,2-thiazol-5-yl)butanediamide is sourced from PubChem (CID 90881897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).