tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate

C28H36N4O4 — CID 123419644

IUPACtert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate
SMILESCc1[nH]c(=O)ccc1-c1ccc(C[C@@H](C#N)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCCC2)cc1
InChIInChI=1S/C28H36N4O4/c1-19-23(13-14-24(33)30-19)21-11-9-20(10-12-21)17-22(18-29)31-25(34)28(15-7-5-6-8-16-28)32-26(35)36-27(2,3)4/h9-14,22H,5-8,15-17H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)/t22-/m0/s1
InChIKeyIIILELNABDXXLJ-QFIPXVFZSA-N
MW492.62 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate

tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate (PubChem CID 123419644) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate
PubChem CID123419644
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Nametert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate
SMILESCc1[nH]c(=O)ccc1-c1ccc(C[C@@H](C#N)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCCC2)cc1
InChIInChI=1S/C28H36N4O4/c1-19-23(13-14-24(33)30-19)21-11-9-20(10-12-21)17-22(18-29)31-25(34)28(15-7-5-6-8-16-28)32-26(35)36-27(2,3)4/h9-14,22H,5-8,15-17H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)/t22-/m0/s1
InChIKeyIIILELNABDXXLJ-QFIPXVFZSA-N
XLogP4.52
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 123960665
CID 123960665
tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103173
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 59568629
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[1-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 170754175
tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103662
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 170281316
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 91324927
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
CID 170754721
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
CID 140895251

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate (CID 123419644) is tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate is Cc1[nH]c(=O)ccc1-c1ccc(C[C@@H](C#N)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCCC2)cc1.
What is the InChIKey of tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate?
The InChIKey is IIILELNABDXXLJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-19-23(13-14-24(33)30-19)21-11-9-20(10-12-21)17-22(18-29)31-25(34)28(15-7-5-6-8-16-28)32-26(35)36-27(2,3)4/h9-14,22H,5-8,15-17H2,1-4H3,(H,30,33)(H,31,34)(H,32,35)/t22-/m0/s1.
What are the key properties of tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate is sourced from PubChem (CID 123419644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).