tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate

C33H39ClN4O4 — CID 66858392

IUPACtert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)CCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C33H39ClN4O4/c1-32(2,3)42-31(41)36-21-23-14-15-28(27(34)20-23)37-29(39)17-19-38-18-16-26(22-38)33(30(35)40,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,20,26H,16-19,21-22H2,1-3H3,(H2,35,40)(H,36,41)(H,37,39)
InChIKeyAAYJNGXFFGMUFP-UHFFFAOYSA-N
MW591.15 g/mol
LogP5.49
Rot. Bonds10

About tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate

tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate (PubChem CID 66858392) has the molecular formula C33H39ClN4O4 and a molecular weight of 591.15 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate
PubChem CID66858392
Molecular FormulaC33H39ClN4O4
Molecular Weight591.15 g/mol
Exact Mass590.27
IUPAC Nametert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)CCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C33H39ClN4O4/c1-32(2,3)42-31(41)36-21-23-14-15-28(27(34)20-23)37-29(39)17-19-38-18-16-26(22-38)33(30(35)40,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,20,26H,16-19,21-22H2,1-3H3,(H2,35,40)(H,36,41)(H,37,39)
InChIKeyAAYJNGXFFGMUFP-UHFFFAOYSA-N
XLogP5.49
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate (CID 66858392) is tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(NC(=O)CCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate?
The InChIKey is AAYJNGXFFGMUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN4O4/c1-32(2,3)42-31(41)36-21-23-14-15-28(27(34)20-23)37-29(39)17-19-38-18-16-26(22-38)33(30(35)40,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,20,26H,16-19,21-22H2,1-3H3,(H2,35,40)(H,36,41)(H,37,39).
What are the key properties of tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate has a molecular weight of 591.15 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[3-(2-amino-2-oxo-1,1-diphenylethyl)pyrrolidin-1-yl]propanoylamino]-3-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 66858392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).