methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate

C42H52F2N4O8S2 — CID 121353437

About methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate

methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (PubChem CID 121353437) has the molecular formula C42H52F2N4O8S2 and a molecular weight of 843.03 g/mol. Its IUPAC name is methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-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-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
• PubChem CID: 121353437
• Molecular Formula: C42H52F2N4O8S2
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.32
• IUPAC Name: methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-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](NC(=O)[C@H](CC[C@H](Cc3ccc(F)cc3)C(=O)N[C@H]3CCS[C@H]4CCC[C@@H](C(=O)OC)N4C3=O)Cc3ccc(F)cc3)C(=O)N21
• InChI: InChI=1S/C42H52F2N4O8S2/c1-55-41(53)33-5-3-7-35-47(33)39(51)31(19-21-57-35)45-37(49)27(23-25-9-15-29(43)16-10-25)13-14-28(24-26-11-17-30(44)18-12-26)38(50)46-32-20-22-58-36-8-4-6-34(42(54)56-2)48(36)40(32)52/h9-12,15-18,27-28,31-36H,3-8,13-14,19-24H2,1-2H3,(H,45,49)(H,46,50)/t27-,28-,31+,32+,33+,34+,35+,36+/m1/s1
• InChIKey: LSCAJYPBFGXBRW-HPLRKEOGSA-N
• XLogP: 4.77
• TPSA: 151.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-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-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (CID 121353437) is methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-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-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-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-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-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](NC(=O)[C@H](CC[C@H](Cc3ccc(F)cc3)C(=O)N[C@H]3CCS[C@H]4CCC[C@@H](C(=O)OC)N4C3=O)Cc3ccc(F)cc3)C(=O)N21.

What is the InChIKey of methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

The InChIKey is LSCAJYPBFGXBRW-HPLRKEOGSA-N. The full InChI is InChI=1S/C42H52F2N4O8S2/c1-55-41(53)33-5-3-7-35-47(33)39(51)31(19-21-57-35)45-37(49)27(23-25-9-15-29(43)16-10-25)13-14-28(24-26-11-17-30(44)18-12-26)38(50)46-32-20-22-58-36-8-4-6-34(42(54)56-2)48(36)40(32)52/h9-12,15-18,27-28,31-36H,3-8,13-14,19-24H2,1-2H3,(H,45,49)(H,46,50)/t27-,28-,31+,32+,33+,34+,35+,36+/m1/s1.

What are the key properties of methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate?

methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate has a molecular weight of 843.03 g/mol, XLogP of 4.77, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7S,10aS)-4-[[(2R,5R)-6-[[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-2,5-bis[(4-fluorophenyl)methyl]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate is sourced from PubChem (CID 121353437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).