cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

C28H33N7O4S — CID 135099282

About cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (PubChem CID 135099282) has the molecular formula C28H33N7O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

Molecular Properties

• Compound Name: cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• PubChem CID: 135099282
• Molecular Formula: C28H33N7O4S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.23
• IUPAC Name: cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione
• SMILES: Cc1nc2sccn2c1C(=O)N1CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCC1
• InChI: InChI=1S/C28H33N7O4S/c1-17-24(35-13-14-40-28(35)32-17)27(39)34-11-5-9-23(36)31-18(2)25(37)33-22(26(38)29-10-6-12-34)15-19-16-30-21-8-4-3-7-20(19)21/h3-4,7-8,13-14,16,18,22,30H,5-6,9-12,15H2,1-2H3,(H,29,38)(H,31,36)(H,33,37)/t18-,22+/m0/s1
• InChIKey: GSAAFHQNIUUGOB-PGRDOPGGSA-N
• XLogP: 2.16
• TPSA: 140.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The IUPAC name of cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione (CID 135099282) is cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione.

What is the SMILES notation for cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The canonical SMILES for cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is Cc1nc2sccn2c1C(=O)N1CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)CCC1.

What is the InChIKey of cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

The InChIKey is GSAAFHQNIUUGOB-PGRDOPGGSA-N. The full InChI is InChI=1S/C28H33N7O4S/c1-17-24(35-13-14-40-28(35)32-17)27(39)34-11-5-9-23(36)31-18(2)25(37)33-22(26(38)29-10-6-12-34)15-19-16-30-21-8-4-3-7-20(19)21/h3-4,7-8,13-14,16,18,22,30H,5-6,9-12,15H2,1-2H3,(H,29,38)(H,31,36)(H,33,37)/t18-,22+/m0/s1.

What are the key properties of cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione?

cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione has a molecular weight of 563.68 g/mol, XLogP of 2.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,5R)-5-(1H-indol-3-ylmethyl)-2-methyl-11-(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione is sourced from PubChem (CID 135099282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).