tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C25H31N5O6 — CID 58748978

IUPACtert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)[C@@H]2CN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C25H31N5O6/c1-15(31)27-10-18-12-30(23(34)35-18)17-8-6-16(7-9-17)25(26-5)19-13-29(14-20(19)25)21(32)11-28-22(33)36-24(2,3)4/h6-9,18-20H,10-14H2,1-4H3,(H,27,31)(H,28,33)/t18-,19-,20+,25?/m0/s1
InChIKeyDOIYKAMYOGFASZ-NHODHUHMSA-N
MW497.55 g/mol
LogP1.88
Rot. Bonds6

About tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 58748978) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
PubChem CID58748978
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Nametert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
SMILES[C-]#[N+]C1(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)[C@@H]2CN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C25H31N5O6/c1-15(31)27-10-18-12-30(23(34)35-18)17-8-6-16(7-9-17)25(26-5)19-13-29(14-20(19)25)21(32)11-28-22(33)36-24(2,3)4/h6-9,18-20H,10-14H2,1-4H3,(H,27,31)(H,28,33)/t18-,19-,20+,25?/m0/s1
InChIKeyDOIYKAMYOGFASZ-NHODHUHMSA-N
XLogP1.88
TPSA121.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]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 (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
N-[[(5S)-3-[4-[(1R,5S)-6-cyano-3-(2-hydroxyacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11463670
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494
N-[[(5S)-3-[4-[(1S,5R)-6-cyano-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11772613
N-[[(5S)-3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 638803
tert-butyl N-[1-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-fluorophenyl]cyclopropyl]carbamate
CID 72778100
N-[[(5R)-3-[4-(1-hydroxyethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 151762391
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
N-[[3-[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67981345
N-[[2-oxo-3-[4-(3-oxoprop-1-enyl)phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54536616
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 58748978) is tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is [C-]#[N+]C1(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2)[C@@H]2CN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is DOIYKAMYOGFASZ-NHODHUHMSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-15(31)27-10-18-12-30(23(34)35-18)17-8-6-16(7-9-17)25(26-5)19-13-29(14-20(19)25)21(32)11-28-22(33)36-24(2,3)4/h6-9,18-20H,10-14H2,1-4H3,(H,27,31)(H,28,33)/t18-,19-,20+,25?/m0/s1.
What are the key properties of tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 497.55 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(1S,5R)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-6-isocyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58748978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).