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

C32H41N5O4S — CID 135088543

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

trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135088543) has the molecular formula C32H41N5O4S and a molecular weight of 591.78 g/mol. Its IUPAC name is trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-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-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135088543
• Molecular Formula: C32H41N5O4S
• Molecular Weight: 591.78 g/mol
• Exact Mass: 591.29
• IUPAC Name: trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• SMILES: COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3cnc(-c4ccccc4C)s3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1
• InChI: InChI=1S/C32H41N5O4S/c1-22-9-5-6-10-27(22)31-34-20-26(42-31)21-37-17-7-11-29(38)35-28(19-24-12-14-25(41-4)15-13-24)32(40)36(3)23(2)30(39)33-16-8-18-37/h5-6,9-10,12-15,20,23,28H,7-8,11,16-19,21H2,1-4H3,(H,33,39)(H,35,38)/t23-,28-/m0/s1
• InChIKey: NMSFAIYUVZAYPW-FIPFOOKPSA-N
• XLogP: 3.80
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-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-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135088543) is trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-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-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-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-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3cnc(-c4ccccc4C)s3)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-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The InChIKey is NMSFAIYUVZAYPW-FIPFOOKPSA-N. The full InChI is InChI=1S/C32H41N5O4S/c1-22-9-5-6-10-27(22)31-34-20-26(42-31)21-37-17-7-11-29(38)35-28(19-24-12-14-25(41-4)15-13-24)32(40)36(3)23(2)30(39)33-16-8-18-37/h5-6,9-10,12-15,20,23,28H,7-8,11,16-19,21H2,1-4H3,(H,33,39)(H,35,38)/t23-,28-/m0/s1.

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

trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 591.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135088543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).