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

C27H40FN3O5 — CID 11670637

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

(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 11670637) has the molecular formula C27H40FN3O5 and a molecular weight of 505.63 g/mol. Its IUPAC name is (3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• PubChem CID: 11670637
• Molecular Formula: C27H40FN3O5
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.30
• IUPAC Name: (3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• SMILES: CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2F)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
• InChI: InChI=1S/C27H40FN3O5/c1-6-8-11-17(4)22-15-23(32)30-21(14-19-12-9-10-13-20(19)28)26(34)29-18(5)25(33)31-24(16(3)7-2)27(35)36-22/h9-10,12-13,16-18,21-22,24H,6-8,11,14-15H2,1-5H3,(H,29,34)(H,30,32)(H,31,33)/t16-,17-,18-,21-,22-,24+/m0/s1
• InChIKey: OLBSTYNKMVPMRP-FRBKHAKBSA-N
• XLogP: 3.03
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 11670637) is (3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2F)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1.

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

The InChIKey is OLBSTYNKMVPMRP-FRBKHAKBSA-N. The full InChI is InChI=1S/C27H40FN3O5/c1-6-8-11-17(4)22-15-23(32)30-21(14-19-12-9-10-13-20(19)28)26(34)29-18(5)25(33)31-24(16(3)7-2)27(35)36-22/h9-10,12-13,16-18,21-22,24H,6-8,11,14-15H2,1-5H3,(H,29,34)(H,30,32)(H,31,33)/t16-,17-,18-,21-,22-,24+/m0/s1.

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

(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 505.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 11670637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).