tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

C28H37N3O4 — CID 165140249

IUPACtert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H37N3O4/c1-19(2)20-13-15-22(16-14-20)25(21-10-7-6-8-11-21)30-26(33)23-12-9-17-31(23)24(32)18-29-27(34)35-28(3,4)5/h6-8,10-11,13-16,19,23,25H,9,12,17-18H2,1-5H3,(H,29,34)(H,30,33)/t23-,25-/m0/s1
InChIKeyCPIBOFGQTJLMMV-ZCYQVOJMSA-N
MW479.62 g/mol
LogP4.53
Rot. Bonds7

About tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 165140249) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID165140249
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Nametert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H37N3O4/c1-19(2)20-13-15-22(16-14-20)25(21-10-7-6-8-11-21)30-26(33)23-12-9-17-31(23)24(32)18-29-27(34)35-28(3,4)5/h6-8,10-11,13-16,19,23,25H,9,12,17-18H2,1-5H3,(H,29,34)(H,30,33)/t23-,25-/m0/s1
InChIKeyCPIBOFGQTJLMMV-ZCYQVOJMSA-N
XLogP4.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (CID 165140249) is tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is CPIBOFGQTJLMMV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-19(2)20-13-15-22(16-14-20)25(21-10-7-6-8-11-21)30-26(33)23-12-9-17-31(23)24(32)18-29-27(34)35-28(3,4)5/h6-8,10-11,13-16,19,23,25H,9,12,17-18H2,1-5H3,(H,29,34)(H,30,33)/t23-,25-/m0/s1.
What are the key properties of tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 479.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[(2S)-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 165140249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).