methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

C27H33Cl2N3O5 — CID 68767221

About methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68767221) has the molecular formula C27H33Cl2N3O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 68767221
• Molecular Formula: C27H33Cl2N3O5
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.18
• IUPAC Name: methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O
• InChI: InChI=1S/C27H33Cl2N3O5/c1-27(2,3)31-16-6-8-21(18(14-16)26(35)36-4)32-12-11-20(25(32)34)30-24(33)23-10-9-22(37-23)17-13-15(28)5-7-19(17)29/h5,7,9-10,13,16,18,20-21,31H,6,8,11-12,14H2,1-4H3,(H,30,33)/t16-,18-,20?,21+/m1/s1
• InChIKey: XDXWASXQAJRYEF-UPSDEQBWSA-N
• XLogP: 4.68
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68767221) is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O.

What is the InChIKey of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is XDXWASXQAJRYEF-UPSDEQBWSA-N. The full InChI is InChI=1S/C27H33Cl2N3O5/c1-27(2,3)31-16-6-8-21(18(14-16)26(35)36-4)32-12-11-20(25(32)34)30-24(33)23-10-9-22(37-23)17-13-15(28)5-7-19(17)29/h5,7,9-10,13,16,18,20-21,31H,6,8,11-12,14H2,1-4H3,(H,30,33)/t16-,18-,20?,21+/m1/s1.

What are the key properties of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 550.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68767221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).