(2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide

C46H54N8O6S4 — CID 86706244

IUPAC(2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide
SMILESO=C(N[C@H]1CCS[C@H]2CCC[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
InChIInChI=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
InChIKeyLLTRVBAQDDCYQY-PNJAIXPUSA-N
MW943.26 g/mol
LogP6.33
Rot. Bonds15

About (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide

(2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide (PubChem CID 86706244) has the molecular formula C46H54N8O6S4 and a molecular weight of 943.26 g/mol. Its IUPAC name is (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide.

Molecular Properties

Compound Name(2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide
PubChem CID86706244
Molecular FormulaC46H54N8O6S4
Molecular Weight943.26 g/mol
Exact Mass942.30
IUPAC Name(2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide
SMILESO=C(N[C@H]1CCS[C@H]2CCC[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
InChIInChI=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
InChIKeyLLTRVBAQDDCYQY-PNJAIXPUSA-N
XLogP6.33
TPSA182.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.26
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide?
The IUPAC name of (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide (CID 86706244) is (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide.
What is the SMILES notation for (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide?
The canonical SMILES for (2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide is O=C(N[C@H]1CCS[C@H]2CCC[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-[(4R,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]-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-dibenzylhexanediamide?
The InChIKey is LLTRVBAQDDCYQY-PNJAIXPUSA-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-[(4R,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]-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-dibenzylhexanediamide?
(2R,5R)-N-[(4R,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]-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-dibenzylhexanediamide 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-[(4R,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]-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-dibenzylhexanediamide is sourced from PubChem (CID 86706244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).