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

C38H50N4O4S2 — CID 86706247

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

(2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide (PubChem CID 86706247) has the molecular formula C38H50N4O4S2 and a molecular weight of 690.98 g/mol. Its IUPAC name is (2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide.

Molecular Properties

• Compound Name: (2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
• PubChem CID: 86706247
• Molecular Formula: C38H50N4O4S2
• Molecular Weight: 690.98 g/mol
• Exact Mass: 690.33
• IUPAC Name: (2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide
• SMILES: O=C(N[C@H]1CCS[C@H]2CCCCN2C1=O)[C@H](CC[C@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@H]2CCCCN2C1=O)Cc1ccccc1
• InChI: InChI=1S/C38H50N4O4S2/c43-35(39-31-19-23-47-33-15-7-9-21-41(33)37(31)45)29(25-27-11-3-1-4-12-27)17-18-30(26-28-13-5-2-6-14-28)36(44)40-32-20-24-48-34-16-8-10-22-42(34)38(32)46/h1-6,11-14,29-34H,7-10,15-26H2,(H,39,43)(H,40,44)/t29-,30-,31+,32+,33+,34+/m1/s1
• InChIKey: NDWRFBYIMKZJCZ-ZRBWWFCKSA-N
• XLogP: 5.41
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide (CID 86706247) is (2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide.

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

The canonical SMILES for (2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide is O=C(N[C@H]1CCS[C@H]2CCCCN2C1=O)[C@H](CC[C@H](Cc1ccccc1)C(=O)N[C@H]1CCS[C@H]2CCCCN2C1=O)Cc1ccccc1.

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

The InChIKey is NDWRFBYIMKZJCZ-ZRBWWFCKSA-N. The full InChI is InChI=1S/C38H50N4O4S2/c43-35(39-31-19-23-47-33-15-7-9-21-41(33)37(31)45)29(25-27-11-3-1-4-12-27)17-18-30(26-28-13-5-2-6-14-28)36(44)40-32-20-24-48-34-16-8-10-22-42(34)38(32)46/h1-6,11-14,29-34H,7-10,15-26H2,(H,39,43)(H,40,44)/t29-,30-,31+,32+,33+,34+/m1/s1.

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

(2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide has a molecular weight of 690.98 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-N,N'-bis[(4S,10aS)-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2,5-dibenzylhexanediamide is sourced from PubChem (CID 86706247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).