2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile

C28H40N4O5 — CID 70881916

About 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile

2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile (PubChem CID 70881916) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile
• PubChem CID: 70881916
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile
• SMILES: CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2C#N)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
• InChI: InChI=1S/C28H40N4O5/c1-6-8-11-18(4)23-15-24(33)31-22(14-20-12-9-10-13-21(20)16-29)27(35)30-19(5)26(34)32-25(17(3)7-2)28(36)37-23/h9-10,12-13,17-19,22-23,25H,6-8,11,14-15H2,1-5H3,(H,30,35)(H,31,33)(H,32,34)/t17-,18-,19-,22+,23-,25+/m0/s1
• InChIKey: INSIFWQZHSFTFY-QKSNPGTDSA-N
• XLogP: 2.76
• TPSA: 137.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile (CID 70881916) is 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile is CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](Cc2ccccc2C#N)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1.

What is the InChIKey of 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile?

The InChIKey is INSIFWQZHSFTFY-QKSNPGTDSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-6-8-11-18(4)23-15-24(33)31-22(14-20-12-9-10-13-21(20)16-29)27(35)30-19(5)26(34)32-25(17(3)7-2)28(36)37-23/h9-10,12-13,17-19,22-23,25H,6-8,11,14-15H2,1-5H3,(H,30,35)(H,31,33)(H,32,34)/t17-,18-,19-,22+,23-,25+/m0/s1.

What are the key properties of 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile?

2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile has a molecular weight of 512.65 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile is sourced from PubChem (CID 70881916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).