(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C32H44N8O5 — CID 137334721

About (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137334721) has the molecular formula C32H44N8O5 and a molecular weight of 620.76 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

• Compound Name: (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• PubChem CID: 137334721
• Molecular Formula: C32H44N8O5
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.34
• IUPAC Name: (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
• SMILES: Cc1nc2n(n1)CC(=O)NCCCN(C(=O)Cc1c(C)noc1C)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C32H44N8O5/c1-20(2)30-31-34-23(5)37-40(31)19-28(42)33-14-10-16-39(29(43)18-25-21(3)38-45-22(25)4)15-9-13-27(41)35-26(32(44)36-30)17-24-11-7-6-8-12-24/h6-8,11-12,20,26,30H,9-10,13-19H2,1-5H3,(H,33,42)(H,35,41)(H,36,44)/t26-,30+/m1/s1
• InChIKey: ZKWNAAHXRLUDQX-VIZCGCQYSA-N
• XLogP: 2.10
• TPSA: 164.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The IUPAC name of (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137334721) is (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

What is the SMILES notation for (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The canonical SMILES for (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is Cc1nc2n(n1)CC(=O)NCCCN(C(=O)Cc1c(C)noc1C)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.

What is the InChIKey of (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

The InChIKey is ZKWNAAHXRLUDQX-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H44N8O5/c1-20(2)30-31-34-23(5)37-40(31)19-28(42)33-14-10-16-39(29(43)18-25-21(3)38-45-22(25)4)15-9-13-27(41)35-26(32(44)36-30)17-24-11-7-6-8-12-24/h6-8,11-12,20,26,30H,9-10,13-19H2,1-5H3,(H,33,42)(H,35,41)(H,36,44)/t26-,30+/m1/s1.

What are the key properties of (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?

(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 620.76 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137334721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).