(2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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

C28H33ClN8O5 — CID 131909192

About (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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-(3-chloro-1,2-oxazol-5-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 131909192) has the molecular formula C28H33ClN8O5 and a molecular weight of 597.08 g/mol. Its IUPAC name is (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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-(3-chloro-1,2-oxazol-5-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: 131909192
• Molecular Formula: C28H33ClN8O5
• Molecular Weight: 597.08 g/mol
• Exact Mass: 596.23
• IUPAC Name: (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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)CCc2cc(Cl)no2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C28H33ClN8O5/c1-16(2)25-28(41)31-21(10-17-6-4-3-5-7-17)26(39)30-13-18-14-37(35-33-18)19-11-22(27(40)32-25)36(15-19)24(38)9-8-20-12-23(29)34-42-20/h3-7,12,14,16,19,21-22,25H,8-11,13,15H2,1-2H3,(H,30,39)(H,31,41)(H,32,40)/t19-,21+,22-,25-/m0/s1
• InChIKey: RDWBNYNYSKOJQF-RBODFLQRSA-N
• XLogP: 1.19
• TPSA: 164.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.08
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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-(3-chloro-1,2-oxazol-5-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 131909192) is (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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-(3-chloro-1,2-oxazol-5-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-(3-chloro-1,2-oxazol-5-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)CCc2cc(Cl)no2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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 RDWBNYNYSKOJQF-RBODFLQRSA-N. The full InChI is InChI=1S/C28H33ClN8O5/c1-16(2)25-28(41)31-21(10-17-6-4-3-5-7-17)26(39)30-13-18-14-37(35-33-18)19-11-22(27(40)32-25)36(15-19)24(38)9-8-20-12-23(29)34-42-20/h3-7,12,14,16,19,21-22,25H,8-11,13,15H2,1-2H3,(H,30,39)(H,31,41)(H,32,40)/t19-,21+,22-,25-/m0/s1.

What are the key properties of (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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-(3-chloro-1,2-oxazol-5-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 597.08 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11R)-11-benzyl-4-[3-(3-chloro-1,2-oxazol-5-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 131909192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).