tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate

C29H37ClN4O4 — CID 142690671

About tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 142690671) has the molecular formula C29H37ClN4O4 and a molecular weight of 541.09 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 142690671
• Molecular Formula: C29H37ClN4O4
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.25
• IUPAC Name: tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: Cc1cc(C)n(CCn2ccc(C)c(CC(=O)NCc3cc(Cl)ccc3CNC(=O)OC(C)(C)C)c2=O)c1
• InChI: InChI=1S/C29H37ClN4O4/c1-19-13-21(3)34(18-19)12-11-33-10-9-20(2)25(27(33)36)15-26(35)31-17-23-14-24(30)8-7-22(23)16-32-28(37)38-29(4,5)6/h7-10,13-14,18H,11-12,15-17H2,1-6H3,(H,31,35)(H,32,37)
• InChIKey: CTCUMXZBWIBYMD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate (CID 142690671) is tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate is Cc1cc(C)n(CCn2ccc(C)c(CC(=O)NCc3cc(Cl)ccc3CNC(=O)OC(C)(C)C)c2=O)c1.

What is the InChIKey of tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is CTCUMXZBWIBYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O4/c1-19-13-21(3)34(18-19)12-11-33-10-9-20(2)25(27(33)36)15-26(35)31-17-23-14-24(30)8-7-22(23)16-32-28(37)38-29(4,5)6/h7-10,13-14,18H,11-12,15-17H2,1-6H3,(H,31,35)(H,32,37).

What are the key properties of tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 541.09 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(2,4-dimethylpyrrol-1-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 142690671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).