benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate

C34H35FN6O7 — CID 173211155

IUPACbenzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C1C2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC21
InChIInChI=1S/C34H35FN6O7/c1-21(42)37-15-25-16-40(33(44)48-25)24-12-13-29(28(35)14-24)39-17-26-27(18-39)30(26)41(34(45)47-20-23-10-6-3-7-11-23)31(36)38-32(43)46-19-22-8-4-2-5-9-22/h2-14,25-27,30H,15-20H2,1H3,(H,37,42)(H2,36,38,43)/t25-,26?,27?,30?/m0/s1
InChIKeyAXWWYWPXNKKIOM-XDXSXCENSA-N
MW658.69 g/mol
LogP4.22
Rot. Bonds9

About benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate

benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate (PubChem CID 173211155) has the molecular formula C34H35FN6O7 and a molecular weight of 658.69 g/mol. Its IUPAC name is benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
PubChem CID173211155
Molecular FormulaC34H35FN6O7
Molecular Weight658.69 g/mol
Exact Mass658.26
IUPAC Namebenzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C1C2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC21
InChIInChI=1S/C34H35FN6O7/c1-21(42)37-15-25-16-40(33(44)48-25)24-12-13-29(28(35)14-24)39-17-26-27(18-39)30(26)41(34(45)47-20-23-10-6-3-7-11-23)31(36)38-32(43)46-19-22-8-4-2-5-9-22/h2-14,25-27,30H,15-20H2,1H3,(H,37,42)(H2,36,38,43)/t25-,26?,27?,30?/m0/s1
InChIKeyAXWWYWPXNKKIOM-XDXSXCENSA-N
XLogP4.22
TPSA153.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.69
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate with MolForge

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Related Compounds

benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-5-bromo-N-methylfuran-2-carboxamide
CID 10119455
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
tert-butyl 3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 20771012
2-(2-hydroxyethoxy)ethyl (1S,5R)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboximidate
CID 10205084
N-[1-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrrolidin-3-yl]-2-phenylmethoxyacetamide
CID 70195606
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[3-fluoro-4-[2-(phenylmethoxymethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10238856

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The IUPAC name of benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate (CID 173211155) is benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate.
What is the SMILES notation for benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The canonical SMILES for benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate is [H]/N=C(\NC(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C1C2CN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC21.
What is the InChIKey of benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
The InChIKey is AXWWYWPXNKKIOM-XDXSXCENSA-N. The full InChI is InChI=1S/C34H35FN6O7/c1-21(42)37-15-25-16-40(33(44)48-25)24-12-13-29(28(35)14-24)39-17-26-27(18-39)30(26)41(34(45)47-20-23-10-6-3-7-11-23)31(36)38-32(43)46-19-22-8-4-2-5-9-22/h2-14,25-27,30H,15-20H2,1H3,(H,37,42)(H2,36,38,43)/t25-,26?,27?,30?/m0/s1.
What are the key properties of benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate?
benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate has a molecular weight of 658.69 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-(N-phenylmethoxycarbonylcarbamimidoyl)carbamate is sourced from PubChem (CID 173211155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).