tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate

C29H40N4O4 — CID 123791716

IUPACtert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccn1)c1ccccc1
InChIInChI=1S/C29H40N4O4/c1-20(2)18-24(32-28(36)37-29(3,4)5)27(35)33-17-11-15-25(33)26(34)31-23(21-12-7-6-8-13-21)19-22-14-9-10-16-30-22/h6-10,12-14,16,20,23-25H,11,15,17-19H2,1-5H3,(H,31,34)(H,32,36)
InChIKeyZPIXFDVDKZPXQN-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.41
Rot. Bonds9

About tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate

tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate (PubChem CID 123791716) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
PubChem CID123791716
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Nametert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccn1)c1ccccc1
InChIInChI=1S/C29H40N4O4/c1-20(2)18-24(32-28(36)37-29(3,4)5)27(35)33-17-11-15-25(33)26(34)31-23(21-12-7-6-8-13-21)19-22-14-9-10-16-30-22/h6-10,12-14,16,20,23-25H,11,15,17-19H2,1-5H3,(H,31,34)(H,32,36)
InChIKeyZPIXFDVDKZPXQN-UHFFFAOYSA-N
XLogP4.41
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate (CID 123791716) is tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccn1)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
The InChIKey is ZPIXFDVDKZPXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-20(2)18-24(32-28(36)37-29(3,4)5)27(35)33-17-11-15-25(33)26(34)31-23(21-12-7-6-8-13-21)19-22-14-9-10-16-30-22/h6-10,12-14,16,20,23-25H,11,15,17-19H2,1-5H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate?
tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate has a molecular weight of 508.66 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-1-oxo-1-[2-[(1-phenyl-2-pyridin-2-ylethyl)carbamoyl]pyrrolidin-1-yl]pentan-2-yl]carbamate is sourced from PubChem (CID 123791716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).