methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate

C43H57N3O6S — CID 159284611

About methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate

methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (PubChem CID 159284611) has the molecular formula C43H57N3O6S and a molecular weight of 744.01 g/mol. Its IUPAC name is methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
• PubChem CID: 159284611
• Molecular Formula: C43H57N3O6S
• Molecular Weight: 744.01 g/mol
• Exact Mass: 743.40
• IUPAC Name: methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
• SMILES: COC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](CC(=O)[C@H](CC[C@H](Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]4CCCCN4C3=O)Cc3ccccc3)C(=O)N21
• InChI: InChI=1S/C43H57N3O6S/c1-52-43(51)37-20-12-21-39-46(37)41(49)34(24-26-53-39)29-38(47)32(27-30-13-4-2-5-14-30)22-23-33(28-31-15-6-3-7-16-31)40(48)44-36-19-9-8-17-35-18-10-11-25-45(35)42(36)50/h2-7,13-16,32-37,39H,8-12,17-29H2,1H3,(H,44,48)/t32-,33-,34-,35+,36+,37+,39+/m1/s1
• InChIKey: KZIUPYSNYRZYOX-SACWZTOESA-N
• XLogP: 6.52
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.01
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The IUPAC name of methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (CID 159284611) is methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate.

What is the SMILES notation for methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The canonical SMILES for methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate is COC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](CC(=O)[C@H](CC[C@H](Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]4CCCCN4C3=O)Cc3ccccc3)C(=O)N21.

What is the InChIKey of methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The InChIKey is KZIUPYSNYRZYOX-SACWZTOESA-N. The full InChI is InChI=1S/C43H57N3O6S/c1-52-43(51)37-20-12-21-39-46(37)41(49)34(24-26-53-39)29-38(47)32(27-30-13-4-2-5-14-30)22-23-33(28-31-15-6-3-7-16-31)40(48)44-36-19-9-8-17-35-18-10-11-25-45(35)42(36)50/h2-7,13-16,32-37,39H,8-12,17-29H2,1H3,(H,44,48)/t32-,33-,34-,35+,36+,37+,39+/m1/s1.

What are the key properties of methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate has a molecular weight of 744.01 g/mol, XLogP of 6.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7S,10aS)-4-[(3R,6R)-7-[[(7S,11aS)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]amino]-3,6-dibenzyl-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate is sourced from PubChem (CID 159284611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).