[(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid

C30H37F3N4O5S — CID 126664481

IUPAC[(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H37F3N4O5S/c31-21-9-6-19(7-10-21)27(20-13-22(32)15-23(33)14-20)28(36-30(39)40)29(38)35-26-5-1-3-18(26)8-11-25-16-34-24-4-2-12-43(41,42)37(25)17-24/h6-7,9-10,13-15,18,24-28,34,36H,1-5,8,11-12,16-17H2,(H,35,38)(H,39,40)/t18-,24-,25+,26+,27+,28+/m1/s1
InChIKeyIIHXWPWZTBRTHV-LPLPQMOOSA-N
MW622.71 g/mol
LogP3.70
Rot. Bonds9

About [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid

[(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid (PubChem CID 126664481) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid
PubChem CID126664481
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name[(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid
SMILESO=C(O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C30H37F3N4O5S/c31-21-9-6-19(7-10-21)27(20-13-22(32)15-23(33)14-20)28(36-30(39)40)29(38)35-26-5-1-3-18(26)8-11-25-16-34-24-4-2-12-43(41,42)37(25)17-24/h6-7,9-10,13-15,18,24-28,34,36H,1-5,8,11-12,16-17H2,(H,35,38)(H,39,40)/t18-,24-,25+,26+,27+,28+/m1/s1
InChIKeyIIHXWPWZTBRTHV-LPLPQMOOSA-N
XLogP3.70
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid (CID 126664481) is [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid?
The InChIKey is IIHXWPWZTBRTHV-LPLPQMOOSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c31-21-9-6-19(7-10-21)27(20-13-22(32)15-23(33)14-20)28(36-30(39)40)29(38)35-26-5-1-3-18(26)8-11-25-16-34-24-4-2-12-43(41,42)37(25)17-24/h6-7,9-10,13-15,18,24-28,34,36H,1-5,8,11-12,16-17H2,(H,35,38)(H,39,40)/t18-,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid?
[(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid has a molecular weight of 622.71 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(3,5-difluorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).