tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate

C32H46F3N3O6 — CID 54208055

IUPACtert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H46F3N3O6/c1-30(2,3)43-28(41)24-9-7-17-37(24)26(39)15-19-36(21-22-11-13-23(14-12-22)32(33,34)35)20-16-27(40)38-18-8-10-25(38)29(42)44-31(4,5)6/h11-14,24-25H,7-10,15-21H2,1-6H3/t24-,25-/m1/s1
InChIKeyPTYDJLHBWVUQKL-JWQCQUIFSA-N
MW625.73 g/mol
LogP4.95
Rot. Bonds10

About tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 54208055) has the molecular formula C32H46F3N3O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID54208055
Molecular FormulaC32H46F3N3O6
Molecular Weight625.73 g/mol
Exact Mass625.33
IUPAC Nametert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H46F3N3O6/c1-30(2,3)43-28(41)24-9-7-17-37(24)26(39)15-19-36(21-22-11-13-23(14-12-22)32(33,34)35)20-16-27(40)38-18-8-10-25(38)29(42)44-31(4,5)6/h11-14,24-25H,7-10,15-21H2,1-6H3/t24-,25-/m1/s1
InChIKeyPTYDJLHBWVUQKL-JWQCQUIFSA-N
XLogP4.95
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

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CID 69894259
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CID 69896126
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CID 88042129

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 54208055) is tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is PTYDJLHBWVUQKL-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H46F3N3O6/c1-30(2,3)43-28(41)24-9-7-17-37(24)26(39)15-19-36(21-22-11-13-23(14-12-22)32(33,34)35)20-16-27(40)38-18-8-10-25(38)29(42)44-31(4,5)6/h11-14,24-25H,7-10,15-21H2,1-6H3/t24-,25-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 625.73 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[3-[[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54208055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).