tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate

C29H29F2N5O3S — CID 126557614

IUPACtert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
SMILESCC1COC([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(NC(=O)OC(C)(C)C)S3)=N1
InChIInChI=1S/C29H29F2N5O3S/c1-16-15-38-24(34-16)29-12-23(29)28(5,36-25(40-29)35-26(37)39-27(2,3)4)19-10-17(6-8-20(19)30)11-21(31)22-9-7-18(13-32)14-33-22/h6-11,14,16,23H,12,15H2,1-5H3,(H,35,36,37)/b21-11-/t16?,23-,28+,29-/m0/s1
InChIKeyIVGMNGMRLRZYRJ-NXTSBJMESA-N
MW565.65 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate

tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate (PubChem CID 126557614) has the molecular formula C29H29F2N5O3S and a molecular weight of 565.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
PubChem CID126557614
Molecular FormulaC29H29F2N5O3S
Molecular Weight565.65 g/mol
Exact Mass565.20
IUPAC Nametert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
SMILESCC1COC([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(NC(=O)OC(C)(C)C)S3)=N1
InChIInChI=1S/C29H29F2N5O3S/c1-16-15-38-24(34-16)29-12-23(29)28(5,36-25(40-29)35-26(37)39-27(2,3)4)19-10-17(6-8-20(19)30)11-21(31)22-9-7-18(13-32)14-33-22/h6-11,14,16,23H,12,15H2,1-5H3,(H,35,36,37)/b21-11-/t16?,23-,28+,29-/m0/s1
InChIKeyIVGMNGMRLRZYRJ-NXTSBJMESA-N
XLogP5.98
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate (CID 126557614) is tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate is CC1COC([C@]23C[C@H]2[C@@](C)(c2cc(/C=C(\F)c4ccc(C#N)cn4)ccc2F)N=C(NC(=O)OC(C)(C)C)S3)=N1.
What is the InChIKey of tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
The InChIKey is IVGMNGMRLRZYRJ-NXTSBJMESA-N. The full InChI is InChI=1S/C29H29F2N5O3S/c1-16-15-38-24(34-16)29-12-23(29)28(5,36-25(40-29)35-26(37)39-27(2,3)4)19-10-17(6-8-20(19)30)11-21(31)22-9-7-18(13-32)14-33-22/h6-11,14,16,23H,12,15H2,1-5H3,(H,35,36,37)/b21-11-/t16?,23-,28+,29-/m0/s1.
What are the key properties of tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate?
tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate has a molecular weight of 565.65 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-1-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate is sourced from PubChem (CID 126557614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).