(2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-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

C30H40N8O5 — CID 131897701

About (2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-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-(2-oxopiperidin-1-yl)propanoyl]-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 131897701) has the molecular formula C30H40N8O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-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-(2-oxopiperidin-1-yl)propanoyl]-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: 131897701
• Molecular Formula: C30H40N8O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.31
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-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](CN2C(=O)CCN2CCCCC2=O)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C30H40N8O5/c1-19(2)27-30(43)32-23(14-20-8-4-3-5-9-20)28(41)31-16-21-17-38(35-34-21)22-15-24(29(42)33-27)37(18-22)26(40)11-13-36-12-7-6-10-25(36)39/h3-5,8-9,17,19,22-24,27H,6-7,10-16,18H2,1-2H3,(H,31,41)(H,32,43)(H,33,42)/t22-,23+,24-,27-/m0/s1
• InChIKey: MRMVTXDSVDGJBN-LAOBSVPGSA-N
• XLogP: 0.32
• TPSA: 158.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	0.32
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-[3-(2-oxopiperidin-1-yl)propanoyl]-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-(2-oxopiperidin-1-yl)propanoyl]-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 131897701) is (2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-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-(2-oxopiperidin-1-yl)propanoyl]-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-(2-oxopiperidin-1-yl)propanoyl]-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](CN2C(=O)CCN2CCCCC2=O)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-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 MRMVTXDSVDGJBN-LAOBSVPGSA-N. The full InChI is InChI=1S/C30H40N8O5/c1-19(2)27-30(43)32-23(14-20-8-4-3-5-9-20)28(41)31-16-21-17-38(35-34-21)22-15-24(29(42)33-27)37(18-22)26(40)11-13-36-12-7-6-10-25(36)39/h3-5,8-9,17,19,22-24,27H,6-7,10-16,18H2,1-2H3,(H,31,41)(H,32,43)(H,33,42)/t22-,23+,24-,27-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[3-(2-oxopiperidin-1-yl)propanoyl]-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-(2-oxopiperidin-1-yl)propanoyl]-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 592.70 g/mol, XLogP of 0.32, 6 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-(2-oxopiperidin-1-yl)propanoyl]-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 131897701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).