tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate

C29H38N6O4 — CID 143318751

IUPACtert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CC(N(C)CC(NC(=O)OC(C)(C)C)C(=O)N2C(C#N)C[C@H]3CC32)C(=O)N1[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C29H38N6O4/c1-17-11-25(27(37)34(17)18(2)20-9-7-19(14-30)8-10-20)33(6)16-23(32-28(38)39-29(3,4)5)26(36)35-22(15-31)12-21-13-24(21)35/h7-10,17-18,21-25H,11-13,16H2,1-6H3,(H,32,38)/t17-,18+,21+,22?,23?,24?,25?/m1/s1
InChIKeyOAYLIJFAIROATE-QPQXBKHHSA-N
MW534.66 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 143318751) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID143318751
Molecular FormulaC29H38N6O4
Molecular Weight534.66 g/mol
Exact Mass534.30
IUPAC Nametert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CC(N(C)CC(NC(=O)OC(C)(C)C)C(=O)N2C(C#N)C[C@H]3CC32)C(=O)N1[C@@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C29H38N6O4/c1-17-11-25(27(37)34(17)18(2)20-9-7-19(14-30)8-10-20)33(6)16-23(32-28(38)39-29(3,4)5)26(36)35-22(15-31)12-21-13-24(21)35/h7-10,17-18,21-25H,11-13,16H2,1-6H3,(H,32,38)/t17-,18+,21+,22?,23?,24?,25?/m1/s1
InChIKeyOAYLIJFAIROATE-QPQXBKHHSA-N
XLogP2.95
TPSA129.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 70799640
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-1-[4-(methylaminoperoxysulfanyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 89112940
tert-butyl N-[3-[(4R)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
CID 163592638
3-[(1R)-1-[(1S,4S)-5-[(2S)-3-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
CID 70932506
tert-butyl N-[3-[(4S)-5-[(1S)-1-(4-cyanophenyl)ethyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 70647078
tert-butyl N-[1-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(3-cyanophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 163905636
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932558
tert-butyl N-[(2S)-1-[(1S,3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 147483231
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
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxo-3-[(1S,4S)-6-oxo-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]carbamate
CID 70932657
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932661
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate (CID 143318751) is tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate is C[C@@H]1CC(N(C)CC(NC(=O)OC(C)(C)C)C(=O)N2C(C#N)C[C@H]3CC32)C(=O)N1[C@@H](C)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OAYLIJFAIROATE-QPQXBKHHSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-17-11-25(27(37)34(17)18(2)20-9-7-19(14-30)8-10-20)33(6)16-23(32-28(38)39-29(3,4)5)26(36)35-22(15-31)12-21-13-24(21)35/h7-10,17-18,21-25H,11-13,16H2,1-6H3,(H,32,38)/t17-,18+,21+,22?,23?,24?,25?/m1/s1.
What are the key properties of tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(5R)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[[(5R)-1-[(1S)-1-(4-cyanophenyl)ethyl]-5-methyl-2-oxopyrrolidin-3-yl]-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143318751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).