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

C29H38N4O6S — CID 135107287

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

trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135107287) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

• Compound Name: trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135107287
• Molecular Formula: C29H38N4O6S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.25
• IUPAC Name: trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-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)Cc3csc(C(C)=O)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
• InChI: InChI=1S/C29H38N4O6S/c1-19-28(37)30-12-6-14-33(27(36)17-22-16-25(20(2)34)40-18-22)13-5-7-26(35)31-24(29(38)32(19)3)15-21-8-10-23(39-4)11-9-21/h8-11,16,18-19,24H,5-7,12-15,17H2,1-4H3,(H,30,37)(H,31,35)/t19-,24-/m0/s1
• InChIKey: LIQQJLKBSQDWQD-CYFREDJKSA-N
• XLogP: 2.20
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135107287) is trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-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-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The canonical SMILES for trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-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)Cc3csc(C(C)=O)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.

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

The InChIKey is LIQQJLKBSQDWQD-CYFREDJKSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-19-28(37)30-12-6-14-33(27(36)17-22-16-25(20(2)34)40-18-22)13-5-7-26(35)31-24(29(38)32(19)3)15-21-8-10-23(39-4)11-9-21/h8-11,16,18-19,24H,5-7,12-15,17H2,1-4H3,(H,30,37)(H,31,35)/t19-,24-/m0/s1.

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

trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 570.71 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,5S)-11-[2-(5-acetylthiophen-3-yl)acetyl]-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135107287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).