tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate

C29H34ClN3O6S — CID 142690584

IUPACtert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
SMILESCc1ccn(CCS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H34ClN3O6S/c1-20-12-13-33(14-15-40(37,38)24-8-6-5-7-9-24)27(35)25(20)17-26(34)31-19-22-16-23(30)11-10-21(22)18-32-28(36)39-29(2,3)4/h5-13,16H,14-15,17-19H2,1-4H3,(H,31,34)(H,32,36)
InChIKeyFLBHWFNMKYEJGK-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.17
Rot. Bonds10

About tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate

tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate (PubChem CID 142690584) has the molecular formula C29H34ClN3O6S and a molecular weight of 588.13 g/mol. Its IUPAC name is tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
PubChem CID142690584
Molecular FormulaC29H34ClN3O6S
Molecular Weight588.13 g/mol
Exact Mass587.19
IUPAC Nametert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
SMILESCc1ccn(CCS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H34ClN3O6S/c1-20-12-13-33(14-15-40(37,38)24-8-6-5-7-9-24)27(35)25(20)17-26(34)31-19-22-16-23(30)11-10-21(22)18-32-28(36)39-29(2,3)4/h5-13,16H,14-15,17-19H2,1-4H3,(H,31,34)(H,32,36)
InChIKeyFLBHWFNMKYEJGK-UHFFFAOYSA-N
XLogP4.17
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[2-[[[2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
CID 142690488
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
tert-butyl N-[[4-chloro-2-[[[2-[4-methyl-1-[2-(1,3-oxazol-4-yl)ethyl]-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690478
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetamide
CID 142690673
tert-butyl N-[[4-chloro-2-[[[2-[1-[2-(5-chloro-2-methyl-1,3-oxazol-4-yl)ethyl]-4-methoxy-2-oxo-3-pyridinyl]acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690457
N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[4-methyl-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690658
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-2-oxo-1-(2-pyrazol-1-ylethyl)-3-pyridinyl]acetamide
CID 142690753
N-[2-[3-[2-[[5-chloro-2-(methylaminomethyl)phenyl]methylamino]-2-oxoethyl]-4-methyl-2-oxo-1-pyridinyl]ethyl]-N-phenylcyclopropanecarboxamide
CID 142690623
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-1-[2-(3-methylpyrazol-1-yl)ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690766
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-2-oxo-3-pyridinyl]acetamide
CID 142690349
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[1-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetamide
CID 142690741
tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate (CID 142690584) is tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate is Cc1ccn(CCS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
The InChIKey is FLBHWFNMKYEJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O6S/c1-20-12-13-33(14-15-40(37,38)24-8-6-5-7-9-24)27(35)25(20)17-26(34)31-19-22-16-23(30)11-10-21(22)18-32-28(36)39-29(2,3)4/h5-13,16H,14-15,17-19H2,1-4H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate?
tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate has a molecular weight of 588.13 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 142690584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).