(2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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

C23H31N7O5S — CID 131931985

About (2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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-methylsulfonyl-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 131931985) has the molecular formula C23H31N7O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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-methylsulfonyl-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: 131931985
• Molecular Formula: C23H31N7O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.21
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2S(C)(=O)=O)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C23H31N7O5S/c1-14(2)20-23(33)25-18(9-15-7-5-4-6-8-15)21(31)24-11-16-12-29(28-27-16)17-10-19(22(32)26-20)30(13-17)36(3,34)35/h4-8,12,14,17-20H,9-11,13H2,1-3H3,(H,24,31)(H,25,33)(H,26,32)/t17-,18+,19-,20-/m0/s1
• InChIKey: UKXGFPGUDUJZOT-YRPNKDGESA-N
• XLogP: -0.65
• TPSA: 155.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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-methylsulfonyl-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 131931985) is (2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(C)(=O)=O)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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 UKXGFPGUDUJZOT-YRPNKDGESA-N. The full InChI is InChI=1S/C23H31N7O5S/c1-14(2)20-23(33)25-18(9-15-7-5-4-6-8-15)21(31)24-11-16-12-29(28-27-16)17-10-19(22(32)26-20)30(13-17)36(3,34)35/h4-8,12,14,17-20H,9-11,13H2,1-3H3,(H,24,31)(H,25,33)(H,26,32)/t17-,18+,19-,20-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-methylsulfonyl-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-methylsulfonyl-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 517.61 g/mol, XLogP of -0.65, 4 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-methylsulfonyl-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 131931985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).