tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate

C24H32N4O4 — CID 91150453

IUPACtert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCc2ccccc2C1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-20(22(30)28-13-6-9-19(28)15-25)10-11-21(29)27-14-12-17-7-4-5-8-18(17)16-27/h4-5,7-8,19-20H,6,9-14,16H2,1-3H3,(H,26,31)/t19-,20-/m0/s1
InChIKeySOMFIKQVDYHNQN-PMACEKPBSA-N
MW440.54 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate (PubChem CID 91150453) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
PubChem CID91150453
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCc2ccccc2C1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-20(22(30)28-13-6-9-19(28)15-25)10-11-21(29)27-14-12-17-7-4-5-8-18(17)16-27/h4-5,7-8,19-20H,6,9-14,16H2,1-3H3,(H,26,31)/t19-,20-/m0/s1
InChIKeySOMFIKQVDYHNQN-PMACEKPBSA-N
XLogP2.76
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)-4-oxobutanoyl]pyrrolidine-2-carbonitrile
CID 70330522
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(3S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-5-phenylpentan-3-yl]carbamate
CID 91330375
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415
tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 139926580
tert-butyl N-[1-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730863
methyl 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[[5-(2-cyanopyrrolidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoate
CID 86603488
tert-butyl N-[(2S)-3-[(1S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 143318974
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
CID 166748879
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S)-5-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932294

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate (CID 91150453) is tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCc2ccccc2C1)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is SOMFIKQVDYHNQN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-24(2,3)32-23(31)26-20(22(30)28-13-6-9-19(28)15-25)10-11-21(29)27-14-12-17-7-4-5-8-18(17)16-27/h4-5,7-8,19-20H,6,9-14,16H2,1-3H3,(H,26,31)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 91150453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).