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

C26H31ClN4O5 — CID 142690478

IUPACtert-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
SMILESCc1ccn(CCc2cocn2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClN4O5/c1-17-7-9-31(10-8-21-15-35-16-30-21)24(33)22(17)12-23(32)28-14-19-11-20(27)6-5-18(19)13-29-25(34)36-26(2,3)4/h5-7,9,11,15-16H,8,10,12-14H2,1-4H3,(H,28,32)(H,29,34)
InChIKeyXMIWXTPIJFLVOM-UHFFFAOYSA-N
MW515.01 g/mol
LogP3.92
Rot. Bonds9

About 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

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 (PubChem CID 142690478) has the molecular formula C26H31ClN4O5 and a molecular weight of 515.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142690478
Molecular FormulaC26H31ClN4O5
Molecular Weight515.01 g/mol
Exact Mass514.20
IUPAC Nametert-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
SMILESCc1ccn(CCc2cocn2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C26H31ClN4O5/c1-17-7-9-31(10-8-21-15-35-16-30-21)24(33)22(17)12-23(32)28-14-19-11-20(27)6-5-18(19)13-29-25(34)36-26(2,3)4/h5-7,9,11,15-16H,8,10,12-14H2,1-4H3,(H,28,32)(H,29,34)
InChIKeyXMIWXTPIJFLVOM-UHFFFAOYSA-N
XLogP3.92
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[[2-[[[2-[1-[2-(benzenesulfonyl)ethyl]-4-methyl-2-oxo-3-pyridinyl]acetyl]amino]methyl]-4-chlorophenyl]methyl]carbamate
CID 142690584
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-(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-[[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
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[4-methyl-2-oxo-1-(2-pyrazol-1-ylethyl)-3-pyridinyl]acetamide
CID 142690753
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-[[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
tert-butyl N-[[4-chloro-2-[[[2-(4-methoxy-2-oxo-1H-pyridin-3-yl)acetyl]amino]methyl]phenyl]methyl]carbamate
CID 142690609
N-[[5-chloro-2-(methylaminomethyl)phenyl]methyl]-2-[4-cyano-2-oxo-1-(2-pyridin-2-ylethyl)-3-pyridinyl]acetamide
CID 142690586
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[1-(benzenesulfonylmethyl)-4-methyl-2-oxo-3-pyridinyl]acetamide
CID 142690673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccn(CCc2cocn2)c(=O)c1CC(=O)NCc1cc(Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is XMIWXTPIJFLVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O5/c1-17-7-9-31(10-8-21-15-35-16-30-21)24(33)22(17)12-23(32)28-14-19-11-20(27)6-5-18(19)13-29-25(34)36-26(2,3)4/h5-7,9,11,15-16H,8,10,12-14H2,1-4H3,(H,28,32)(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 515.01 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142690478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).