tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

C28H33Cl2FN4O4S — CID 158652419

IUPACtert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@](C)(c2nc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)[C@H]2CCCN=[S@]2(=O)C1(C)C
InChIInChI=1S/C28H33Cl2FN4O4S/c1-26(2,3)39-23(37)14-21-27(4,5)40(38)22(8-7-11-33-40)28(6,35-21)25-19(31)10-9-17(34-25)13-20(36)24-18(30)12-16(29)15-32-24/h9-10,12,15,22H,7-8,11,13-14H2,1-6H3/t22-,28+,40-/m1/s1
InChIKeyADAHAMRQLASZAF-WMXZFOOUSA-N
MW611.57 g/mol
LogP6.16
Rot. Bonds6

About tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate

tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (PubChem CID 158652419) has the molecular formula C28H33Cl2FN4O4S and a molecular weight of 611.57 g/mol. Its IUPAC name is tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
PubChem CID158652419
Molecular FormulaC28H33Cl2FN4O4S
Molecular Weight611.57 g/mol
Exact Mass610.16
IUPAC Nametert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=N[C@](C)(c2nc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)[C@H]2CCCN=[S@]2(=O)C1(C)C
InChIInChI=1S/C28H33Cl2FN4O4S/c1-26(2,3)39-23(37)14-21-27(4,5)40(38)22(8-7-11-33-40)28(6,35-21)25-19(31)10-9-17(34-25)13-20(36)24-18(30)12-16(29)15-32-24/h9-10,12,15,22H,7-8,11,13-14H2,1-6H3/t22-,28+,40-/m1/s1
InChIKeyADAHAMRQLASZAF-WMXZFOOUSA-N
XLogP6.16
TPSA110.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate (CID 158652419) is tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is CC(C)(C)OC(=O)CC1=N[C@](C)(c2nc(CC(=O)c3ncc(Cl)cc3Cl)ccc2F)[C@H]2CCCN=[S@]2(=O)C1(C)C.
What is the InChIKey of tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
The InChIKey is ADAHAMRQLASZAF-WMXZFOOUSA-N. The full InChI is InChI=1S/C28H33Cl2FN4O4S/c1-26(2,3)39-23(37)14-21-27(4,5)40(38)22(8-7-11-33-40)28(6,35-21)25-19(31)10-9-17(34-25)13-20(36)24-18(30)12-16(29)15-32-24/h9-10,12,15,22H,7-8,11,13-14H2,1-6H3/t22-,28+,40-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate?
tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate has a molecular weight of 611.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,6R,7R)-7-[6-[2-(3,5-dichloro-2-pyridinyl)-2-oxoethyl]-3-fluoro-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]acetate is sourced from PubChem (CID 158652419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).