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

C25H30FN5O4 — CID 70932661

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(F)c1)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C25H30FN5O4/c1-25(2,3)35-24(34)28-19(22(32)31-17(11-27)7-14-8-20(14)31)13-29-12-18-10-21(29)23(33)30(18)16-6-4-5-15(26)9-16/h4-6,9,14,17-21H,7-8,10,12-13H2,1-3H3,(H,28,34)/t14-,17+,18+,19+,20+,21+/m1/s1
InChIKeyQSWWJPJGLGQFBH-FALOATQWSA-N
MW483.54 g/mol
LogP2.02
Rot. Bonds5

About 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

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 (PubChem CID 70932661) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID70932661
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(F)c1)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C25H30FN5O4/c1-25(2,3)35-24(34)28-19(22(32)31-17(11-27)7-14-8-20(14)31)13-29-12-18-10-21(29)23(33)30(18)16-6-4-5-15(26)9-16/h4-6,9,14,17-21H,7-8,10,12-13H2,1-3H3,(H,28,34)/t14-,17+,18+,19+,20+,21+/m1/s1
InChIKeyQSWWJPJGLGQFBH-FALOATQWSA-N
XLogP2.02
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70323187
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-[1-[(4S)-5-(3-carbamoylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]but-3-en-2-yl]carbamate
CID 143319367
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-(3-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70998228
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
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-[(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
(3S,5S)-2-[(2S)-3-[(1R,4R)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58253805
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
(3S,5S)-2-[(2S)-3-[(1S,4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642225
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(1R)-5-(dimethylcarbamoyl)-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932618
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932640

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1cccc(F)c1)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is QSWWJPJGLGQFBH-FALOATQWSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-25(2,3)35-24(34)28-19(22(32)31-17(11-27)7-14-8-20(14)31)13-29-12-18-10-21(29)23(33)30(18)16-6-4-5-15(26)9-16/h4-6,9,14,17-21H,7-8,10,12-13H2,1-3H3,(H,28,34)/t14-,17+,18+,19+,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70932661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).