(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol

C31H43F3N4O4S — CID 138547313

IUPAC(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(O)Nc2c(F)ccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C31H43F3N4O4S/c1-18-14-21(15-19(2)42-18)28(20-5-7-22(32)8-6-20)29(35)31(39)37-30-25(26(33)11-12-27(30)34)10-9-24-16-36-23-4-3-13-43(40,41)38(24)17-23/h5-8,11-12,18-19,21,23-24,28-29,31,36-37,39H,3-4,9-10,13-17,35H2,1-2H3/t18-,19+,21?,23-,24+,28+,29+,31?/m1/s1
InChIKeyHGAQFKXHWISMIA-LUNLYZOGSA-N
MW624.77 g/mol
LogP3.85
Rot. Bonds9

About (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol

(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol (PubChem CID 138547313) has the molecular formula C31H43F3N4O4S and a molecular weight of 624.77 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol
PubChem CID138547313
Molecular FormulaC31H43F3N4O4S
Molecular Weight624.77 g/mol
Exact Mass624.30
IUPAC Name(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol
SMILESC[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(O)Nc2c(F)ccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1
InChIInChI=1S/C31H43F3N4O4S/c1-18-14-21(15-19(2)42-18)28(20-5-7-22(32)8-6-20)29(35)31(39)37-30-25(26(33)11-12-27(30)34)10-9-24-16-36-23-4-3-13-43(40,41)38(24)17-23/h5-8,11-12,18-19,21,23-24,28-29,31,36-37,39H,3-4,9-10,13-17,35H2,1-2H3/t18-,19+,21?,23-,24+,28+,29+,31?/m1/s1
InChIKeyHGAQFKXHWISMIA-LUNLYZOGSA-N
XLogP3.85
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.77
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol?
The IUPAC name of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol (CID 138547313) is (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol is C[C@@H]1CC([C@H](c2ccc(F)cc2)[C@H](N)C(O)Nc2c(F)ccc(F)c2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)C[C@H](C)O1.
What is the InChIKey of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol?
The InChIKey is HGAQFKXHWISMIA-LUNLYZOGSA-N. The full InChI is InChI=1S/C31H43F3N4O4S/c1-18-14-21(15-19(2)42-18)28(20-5-7-22(32)8-6-20)29(35)31(39)37-30-25(26(33)11-12-27(30)34)10-9-24-16-36-23-4-3-13-43(40,41)38(24)17-23/h5-8,11-12,18-19,21,23-24,28-29,31,36-37,39H,3-4,9-10,13-17,35H2,1-2H3/t18-,19+,21?,23-,24+,28+,29+,31?/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol?
(2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol has a molecular weight of 624.77 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3,6-difluoroanilino]-3-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 138547313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).