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

C27H34N6O4 — CID 163905636

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC(CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(C#N)c1)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C27H34N6O4/c1-27(2,3)37-26(36)30-21(24(34)33-19(12-29)8-18-9-22(18)33)15-31-14-20-10-23(31)25(35)32(20)13-17-6-4-5-16(7-17)11-28/h4-7,18-23,25,35H,8-10,13-15H2,1-3H3,(H,30,36)/t18-,19?,20+,21?,22+,23+,25?/m1/s1
InChIKeyQNQWZWYDWGVTFG-ARUQEXNSSA-N
MW506.61 g/mol
LogP1.54
Rot. Bonds6

About 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

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 (PubChem CID 163905636) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID163905636
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC(CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(C#N)c1)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C27H34N6O4/c1-27(2,3)37-26(36)30-21(24(34)33-19(12-29)8-18-9-22(18)33)15-31-14-20-10-23(31)25(35)32(20)13-17-6-4-5-16(7-17)11-28/h4-7,18-23,25,35H,8-10,13-15H2,1-3H3,(H,30,36)/t18-,19?,20+,21?,22+,23+,25?/m1/s1
InChIKeyQNQWZWYDWGVTFG-ARUQEXNSSA-N
XLogP1.54
TPSA132.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC(CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(C#N)c1)C(=O)N1C(C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is QNQWZWYDWGVTFG-ARUQEXNSSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-27(2,3)37-26(36)30-21(24(34)33-19(12-29)8-18-9-22(18)33)15-31-14-20-10-23(31)25(35)32(20)13-17-6-4-5-16(7-17)11-28/h4-7,18-23,25,35H,8-10,13-15H2,1-3H3,(H,30,36)/t18-,19?,20+,21?,22+,23+,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.61 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163905636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).