methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

C28H34F3N3O5 — CID 68769991

IUPACmethyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)co2)C1=O
InChIInChI=1S/C28H34F3N3O5/c1-27(2,3)33-19-9-10-22(20(14-19)26(37)38-4)34-12-11-21(25(34)36)32-24(35)23-13-17(15-39-23)16-5-7-18(8-6-16)28(29,30)31/h5-8,13,15,19-22,33H,9-12,14H2,1-4H3,(H,32,35)/t19-,20-,21?,22+/m1/s1
InChIKeyZJBXVMDYVTVPMX-ZTTSMYDPSA-N
MW549.59 g/mol
LogP4.39
Rot. Bonds6

About methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68769991) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID68769991
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)co2)C1=O
InChIInChI=1S/C28H34F3N3O5/c1-27(2,3)33-19-9-10-22(20(14-19)26(37)38-4)34-12-11-21(25(34)36)32-24(35)23-13-17(15-39-23)16-5-7-18(8-6-16)28(29,30)31/h5-8,13,15,19-22,33H,9-12,14H2,1-4H3,(H,32,35)/t19-,20-,21?,22+/m1/s1
InChIKeyZJBXVMDYVTVPMX-ZTTSMYDPSA-N
XLogP4.39
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68769991) is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CCC(NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)co2)C1=O.
What is the InChIKey of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is ZJBXVMDYVTVPMX-ZTTSMYDPSA-N. The full InChI is InChI=1S/C28H34F3N3O5/c1-27(2,3)33-19-9-10-22(20(14-19)26(37)38-4)34-12-11-21(25(34)36)32-24(35)23-13-17(15-39-23)16-5-7-18(8-6-16)28(29,30)31/h5-8,13,15,19-22,33H,9-12,14H2,1-4H3,(H,32,35)/t19-,20-,21?,22+/m1/s1.
What are the key properties of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 549.59 g/mol, XLogP of 4.39, 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-[2-oxo-3-[[4-[4-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68769991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).