[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid

C30H38F2N4O6S — CID 126664282

IUPAC[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)[C@H]1CCCCO1
InChIInChI=1S/C30H38F2N4O6S/c31-20-11-9-19(10-12-20)27(26-8-1-2-15-42-26)28(35-30(38)39)29(37)34-25-7-3-6-24(32)23(25)14-13-22-17-33-21-5-4-16-43(40,41)36(22)18-21/h3,6-7,9-12,21-22,26-28,33,35H,1-2,4-5,8,13-18H2,(H,34,37)(H,38,39)/t21-,22+,26-,27?,28+/m1/s1
InChIKeyRDDDFUWFJDKMFZ-QYQBICFGSA-N
MW620.72 g/mol
LogP3.59
Rot. Bonds9

About [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 126664282) has the molecular formula C30H38F2N4O6S and a molecular weight of 620.72 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID126664282
Molecular FormulaC30H38F2N4O6S
Molecular Weight620.72 g/mol
Exact Mass620.25
IUPAC Name[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)[C@H]1CCCCO1
InChIInChI=1S/C30H38F2N4O6S/c31-20-11-9-19(10-12-20)27(26-8-1-2-15-42-26)28(35-30(38)39)29(37)34-25-7-3-6-24(32)23(25)14-13-22-17-33-21-5-4-16-43(40,41)36(22)18-21/h3,6-7,9-12,21-22,26-28,33,35H,1-2,4-5,8,13-18H2,(H,34,37)(H,38,39)/t21-,22+,26-,27?,28+/m1/s1
InChIKeyRDDDFUWFJDKMFZ-QYQBICFGSA-N
XLogP3.59
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.72
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid (CID 126664282) is [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)[C@H]1CCCCO1.
What is the InChIKey of [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is RDDDFUWFJDKMFZ-QYQBICFGSA-N. The full InChI is InChI=1S/C30H38F2N4O6S/c31-20-11-9-19(10-12-20)27(26-8-1-2-15-42-26)28(35-30(38)39)29(37)34-25-7-3-6-24(32)23(25)14-13-22-17-33-21-5-4-16-43(40,41)36(22)18-21/h3,6-7,9-12,21-22,26-28,33,35H,1-2,4-5,8,13-18H2,(H,34,37)(H,38,39)/t21-,22+,26-,27?,28+/m1/s1.
What are the key properties of [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 620.72 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-[(2R)-oxan-2-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).