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

C26H38ClN3O5 — CID 177467573

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

trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 177467573) has the molecular formula C26H38ClN3O5 and a molecular weight of 508.06 g/mol. Its IUPAC name is trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• PubChem CID: 177467573
• Molecular Formula: C26H38ClN3O5
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.25
• IUPAC Name: trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
• SMILES: CCCCCC1CC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@@H](C)C(=O)NC([C@@H](C)CC)C(=O)O1
• InChI: InChI=1S/C26H38ClN3O5/c1-5-7-8-12-19-15-22(31)29-21(14-18-11-9-10-13-20(18)27)25(33)28-17(4)24(32)30-23(16(3)6-2)26(34)35-19/h9-11,13,16-17,19,21,23H,5-8,12,14-15H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)/t16-,17-,19?,21-,23?/m0/s1
• InChIKey: GNPWAMUXJQHTJH-GTBCLSRKSA-N
• XLogP: 3.30
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 177467573) is trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

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

The canonical SMILES for trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCCCC1CC(=O)N[C@@H](Cc2ccccc2Cl)C(=O)N[C@@H](C)C(=O)NC([C@@H](C)CC)C(=O)O1.

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

The InChIKey is GNPWAMUXJQHTJH-GTBCLSRKSA-N. The full InChI is InChI=1S/C26H38ClN3O5/c1-5-7-8-12-19-15-22(31)29-21(14-18-11-9-10-13-20(18)27)25(33)28-17(4)24(32)30-23(16(3)6-2)26(34)35-19/h9-11,13,16-17,19,21,23H,5-8,12,14-15H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)/t16-,17-,19?,21-,23?/m0/s1.

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

trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 508.06 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 177467573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).