tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

C29H33FN6O4 — CID 152801322

IUPACtert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](CN(N)/C=C\N)OC3=O)cc2F)cc1
InChIInChI=1S/C29H33FN6O4/c1-28(2,3)40-26(37)34-15-23-24(16-34)29(23,17-32)19-6-4-18(5-7-19)22-9-8-20(12-25(22)30)36-14-21(39-27(36)38)13-35(33)11-10-31/h4-12,21,23-24H,13-16,31,33H2,1-3H3/b11-10-/t21-,23-,24+,29?/m0/s1
InChIKeySNPQLTBGHNXAOJ-PPGCKWIUSA-N
MW548.62 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 152801322) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID152801322
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Nametert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](CN(N)/C=C\N)OC3=O)cc2F)cc1
InChIInChI=1S/C29H33FN6O4/c1-28(2,3)40-26(37)34-15-23-24(16-34)29(23,17-32)19-6-4-18(5-7-19)22-9-8-20(12-25(22)30)36-14-21(39-27(36)38)13-35(33)11-10-31/h4-12,21,23-24H,13-16,31,33H2,1-3H3/b11-10-/t21-,23-,24+,29?/m0/s1
InChIKeySNPQLTBGHNXAOJ-PPGCKWIUSA-N
XLogP3.68
TPSA138.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate 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 6-cyano-6-[5-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68616340
5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)-1,3-oxazolidin-2-one;ethane
CID 142997061
tert-butyl (2S,4R)-2-[(1R,5S)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 90700025
tert-butyl 4-[2-[(1S,5R)-6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71048299
6-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-4-[4-[4-[5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]morpholin-2-one
CID 142219312
(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-3-[4-[[(Z)-2-aminoethenyl]amino]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 143043556
tert-butyl 6-cyano-6-[4-[2,6-difluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68615178
tert-butyl N-[1-[6-cyano-6-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclopropyl]carbamate
CID 68615084
(5R)-6-[4-[2-fluoro-4-[(5S)-5-[(1,2-oxazol-3-ylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]phenyl]-3-oxabicyclo[3.1.0]hexane-6-carbonitrile
CID 147675208
tert-butyl (1S,5R)-6-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-fluorophenyl]-6-isocyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59853956
tert-butyl N-[2-[[3-[4-(4-carbamoylphenyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate;ethane
CID 145300081
4-[4-[5-[[amino-[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzonitrile
CID 142879280

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 152801322) is tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2(C#N)c1ccc(-c2ccc(N3C[C@H](CN(N)/C=C\N)OC3=O)cc2F)cc1.
What is the InChIKey of tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SNPQLTBGHNXAOJ-PPGCKWIUSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-28(2,3)40-26(37)34-15-23-24(16-34)29(23,17-32)19-6-4-18(5-7-19)22-9-8-20(12-25(22)30)36-14-21(39-27(36)38)13-35(33)11-10-31/h4-12,21,23-24H,13-16,31,33H2,1-3H3/b11-10-/t21-,23-,24+,29?/m0/s1.
What are the key properties of tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[4-[4-[(5R)-5-[[amino-[(Z)-2-aminoethenyl]amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 152801322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).