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

C29H35N5O5S2 — CID 135107866

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

trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135107866) has the molecular formula C29H35N5O5S2 and a molecular weight of 597.76 g/mol. Its IUPAC name is trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

• Compound Name: trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135107866
• Molecular Formula: C29H35N5O5S2
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.21
• IUPAC Name: trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• SMILES: COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3csc(-c4cccs4)n3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
• InChI: InChI=1S/C29H35N5O5S2/c1-19-26(36)30-13-6-15-34(29(38)23-18-41-27(32-23)24-7-5-16-40-24)14-4-8-25(35)31-22(28(37)33(19)2)17-20-9-11-21(39-3)12-10-20/h5,7,9-12,16,18-19,22H,4,6,8,13-15,17H2,1-3H3,(H,30,36)(H,31,35)/t19-,22-/m0/s1
• InChIKey: ILRBNKYKDDBDGE-UGKGYDQZSA-N
• XLogP: 3.20
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135107866) is trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

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

The canonical SMILES for trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3csc(-c4cccs4)n3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1.

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

The InChIKey is ILRBNKYKDDBDGE-UGKGYDQZSA-N. The full InChI is InChI=1S/C29H35N5O5S2/c1-19-26(36)30-13-6-15-34(29(38)23-18-41-27(32-23)24-7-5-16-40-24)14-4-8-25(35)31-22(28(37)33(19)2)17-20-9-11-21(39-3)12-10-20/h5,7,9-12,16,18-19,22H,4,6,8,13-15,17H2,1-3H3,(H,30,36)(H,31,35)/t19-,22-/m0/s1.

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

trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 597.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135107866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).