(2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

C28H31F2N7O5S — CID 131922384

IUPAC(2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccc(F)c(F)c2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H31F2N7O5S/c1-16(2)25-28(40)32-23(10-17-6-4-3-5-7-17)26(38)31-13-18-14-36(35-34-18)19-11-24(27(39)33-25)37(15-19)43(41,42)20-8-9-21(29)22(30)12-20/h3-9,12,14,16,19,23-25H,10-11,13,15H2,1-2H3,(H,31,38)(H,32,40)(H,33,39)/t19-,23+,24-,25-/m0/s1
InChIKeyBMWAFMOUCKWHQN-CTZQYXLCSA-N
MW615.66 g/mol
LogP1.06
Rot. Bonds5

About (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione

(2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (PubChem CID 131922384) has the molecular formula C28H31F2N7O5S and a molecular weight of 615.66 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.

Molecular Properties

Compound Name(2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
PubChem CID131922384
Molecular FormulaC28H31F2N7O5S
Molecular Weight615.66 g/mol
Exact Mass615.21
IUPAC Name(2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccc(F)c(F)c2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H31F2N7O5S/c1-16(2)25-28(40)32-23(10-17-6-4-3-5-7-17)26(38)31-13-18-14-36(35-34-18)19-11-24(27(39)33-25)37(15-19)43(41,42)20-8-9-21(29)22(30)12-20/h3-9,12,14,16,19,23-25H,10-11,13,15H2,1-2H3,(H,31,38)(H,32,40)(H,33,39)/t19-,23+,24-,25-/m0/s1
InChIKeyBMWAFMOUCKWHQN-CTZQYXLCSA-N
XLogP1.06
TPSA155.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione (CID 131922384) is (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione.
What is the SMILES notation for (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The canonical SMILES for (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccc(F)c(F)c2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
The InChIKey is BMWAFMOUCKWHQN-CTZQYXLCSA-N. The full InChI is InChI=1S/C28H31F2N7O5S/c1-16(2)25-28(40)32-23(10-17-6-4-3-5-7-17)26(38)31-13-18-14-36(35-34-18)19-11-24(27(39)33-25)37(15-19)43(41,42)20-8-9-21(29)22(30)12-20/h3-9,12,14,16,19,23-25H,10-11,13,15H2,1-2H3,(H,31,38)(H,32,40)(H,33,39)/t19-,23+,24-,25-/m0/s1.
What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione?
(2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione has a molecular weight of 615.66 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R)-11-benzyl-4-(3,4-difluorophenyl)sulfonyl-8-propan-2-yl-1,4,7,10,13,16,17-heptazatricyclo[13.2.1.12,5]nonadeca-15(18),16-diene-6,9,12-trione is sourced from PubChem (CID 131922384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).