(2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide

C46H54N8O6S4 — CID 88931833

About (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide

(2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide (PubChem CID 88931833) has the molecular formula C46H54N8O6S4 and a molecular weight of 943.26 g/mol. Its IUPAC name is (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide.

Molecular Properties

• Compound Name: (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide
• PubChem CID: 88931833
• Molecular Formula: C46H54N8O6S4
• Molecular Weight: 943.26 g/mol
• Exact Mass: 942.30
• IUPAC Name: (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide
• SMILES: O=C(NC1CCSC2CCC[C@@H](C(=O)Nc3nccs3)N2C1=O)[C@H](CC[C@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)Nc3nccs3)N2C1=O)Cc1ccccc1
• InChI: InChI=1S/C46H54N8O6S4/c55-39(49-33-19-23-61-37-15-7-13-35(53(37)43(33)59)41(57)51-45-47-21-25-63-45)31(27-29-9-3-1-4-10-29)17-18-32(28-30-11-5-2-6-12-30)40(56)50-34-20-24-62-38-16-8-14-36(54(38)44(34)60)42(58)52-46-48-22-26-64-46/h1-6,9-12,21-22,25-26,31-38H,7-8,13-20,23-24,27-28H2,(H,49,55)(H,50,56)(H,47,51,57)(H,48,52,58)/t31-,32-,33+,34?,35+,36+,37+,38?/m1/s1
• InChIKey: LLTRVBAQDDCYQY-GJWBQXDFSA-N
• XLogP: 6.33
• TPSA: 182.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.26
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide?

The IUPAC name of (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide (CID 88931833) is (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide.

What is the SMILES notation for (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide?

The canonical SMILES for (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide is O=C(NC1CCSC2CCC[C@@H](C(=O)Nc3nccs3)N2C1=O)[C@H](CC[C@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)Nc3nccs3)N2C1=O)Cc1ccccc1.

What is the InChIKey of (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide?

The InChIKey is LLTRVBAQDDCYQY-GJWBQXDFSA-N. The full InChI is InChI=1S/C46H54N8O6S4/c55-39(49-33-19-23-61-37-15-7-13-35(53(37)43(33)59)41(57)51-45-47-21-25-63-45)31(27-29-9-3-1-4-10-29)17-18-32(28-30-11-5-2-6-12-30)40(56)50-34-20-24-62-38-16-8-14-36(54(38)44(34)60)42(58)52-46-48-22-26-64-46/h1-6,9-12,21-22,25-26,31-38H,7-8,13-20,23-24,27-28H2,(H,49,55)(H,50,56)(H,47,51,57)(H,48,52,58)/t31-,32-,33+,34?,35+,36+,37+,38?/m1/s1.

What are the key properties of (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide?

(2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide has a molecular weight of 943.26 g/mol, XLogP of 6.33, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-N-[(4S,7S,10aS)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzyl-N'-[(7S)-5-oxo-7-(1,3-thiazol-2-ylcarbamoyl)-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]hexanediamide is sourced from PubChem (CID 88931833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).