3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile

C33H42N8O3 — CID 137335798

About 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile

3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile (PubChem CID 137335798) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile
• PubChem CID: 137335798
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile
• SMILES: Cc1nc2n(n1)CC(=O)NCCCN(Cc1cccc(C#N)c1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
• InChI: InChI=1S/C33H42N8O3/c1-23(2)31-32-36-24(3)39-41(32)22-30(43)35-15-9-17-40(21-27-13-7-12-26(18-27)20-34)16-8-14-29(42)37-28(33(44)38-31)19-25-10-5-4-6-11-25/h4-7,10-13,18,23,28,31H,8-9,14-17,19,21-22H2,1-3H3,(H,35,43)(H,37,42)(H,38,44)/t28-,31+/m1/s1
• InChIKey: OGWWUSXSRWNHEE-MVSFAKPFSA-N
• XLogP: 2.80
• TPSA: 145.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile (CID 137335798) is 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile.

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

The canonical SMILES for 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile is Cc1nc2n(n1)CC(=O)NCCCN(Cc1cccc(C#N)c1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.

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

The InChIKey is OGWWUSXSRWNHEE-MVSFAKPFSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-23(2)31-32-36-24(3)39-41(32)22-30(43)35-15-9-17-40(21-27-13-7-12-26(18-27)20-34)16-8-14-29(42)37-28(33(44)38-31)19-25-10-5-4-6-11-25/h4-7,10-13,18,23,28,31H,8-9,14-17,19,21-22H2,1-3H3,(H,35,43)(H,37,42)(H,38,44)/t28-,31+/m1/s1.

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

3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile has a molecular weight of 598.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(14R,17S)-14-benzyl-20-methyl-3,12,15-trioxo-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-dien-8-yl]methyl]benzonitrile is sourced from PubChem (CID 137335798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).