trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C31H42N4O5S — CID 135105869

About trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135105869) has the molecular formula C31H42N4O5S and a molecular weight of 582.77 g/mol. Its IUPAC name is trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

• Compound Name: trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135105869
• Molecular Formula: C31H42N4O5S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.29
• IUPAC Name: trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• SMILES: COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)CCSCc3ccccc3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
• InChI: InChI=1S/C31H42N4O5S/c1-23-30(38)32-17-8-19-35(29(37)16-20-41-22-25-9-5-4-6-10-25)18-7-11-28(36)33-27(31(39)34(23)2)21-24-12-14-26(40-3)15-13-24/h4-6,9-10,12-15,23,27H,7-8,11,16-22H2,1-3H3,(H,32,38)(H,33,36)/t23-,27-/m0/s1
• InChIKey: MHKSUZGSUXAKTI-HOFKKMOUSA-N
• XLogP: 3.02
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The IUPAC name of trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135105869) is trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

What is the SMILES notation for trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The canonical SMILES for trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)CCSCc3ccccc3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.

What is the InChIKey of trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The InChIKey is MHKSUZGSUXAKTI-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H42N4O5S/c1-23-30(38)32-17-8-19-35(29(37)16-20-41-22-25-9-5-4-6-10-25)18-7-11-28(36)33-27(31(39)34(23)2)21-24-12-14-26(40-3)15-13-24/h4-6,9-10,12-15,23,27H,7-8,11,16-22H2,1-3H3,(H,32,38)(H,33,36)/t23-,27-/m0/s1.

What are the key properties of trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 582.77 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,5S)-11-(3-benzylsulfanylpropanoyl)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135105869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).