(4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid

C39H53N3O10S2 — CID 158580004

About (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid

(4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid (PubChem CID 158580004) has the molecular formula C39H53N3O10S2 and a molecular weight of 788.00 g/mol. Its IUPAC name is (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid.

Molecular Properties

• Compound Name: (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid
• PubChem CID: 158580004
• Molecular Formula: C39H53N3O10S2
• Molecular Weight: 788.00 g/mol
• Exact Mass: 787.32
• IUPAC Name: (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid
• SMILES: COC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](CC(=O)[C@@H](CCC(=O)O)CC[C@H](Cc3ccccc3)C(=O)N[C@H]3CCS[C@H]4CCC[C@@H](C(=O)OC)N4C3=O)C(=O)N21
• InChI: InChI=1S/C39H53N3O10S2/c1-51-38(49)29-10-6-12-32-41(29)36(47)27(18-20-53-32)23-31(43)25(16-17-34(44)45)14-15-26(22-24-8-4-3-5-9-24)35(46)40-28-19-21-54-33-13-7-11-30(39(50)52-2)42(33)37(28)48/h3-5,8-9,25-30,32-33H,6-7,10-23H2,1-2H3,(H,40,46)(H,44,45)/t25-,26-,27-,28+,29+,30+,32+,33+/m1/s1
• InChIKey: HTDCEHUUQJBCMN-NIJSQEBDSA-N
• XLogP: 4.20
• TPSA: 176.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid?

The IUPAC name of (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid (CID 158580004) is (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid.

What is the SMILES notation for (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid?

The canonical SMILES for (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid is COC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](CC(=O)[C@@H](CCC(=O)O)CC[C@H](Cc3ccccc3)C(=O)N[C@H]3CCS[C@H]4CCC[C@@H](C(=O)OC)N4C3=O)C(=O)N21.

What is the InChIKey of (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid?

The InChIKey is HTDCEHUUQJBCMN-NIJSQEBDSA-N. The full InChI is InChI=1S/C39H53N3O10S2/c1-51-38(49)29-10-6-12-32-41(29)36(47)27(18-20-53-32)23-31(43)25(16-17-34(44)45)14-15-26(22-24-8-4-3-5-9-24)35(46)40-28-19-21-54-33-13-7-11-30(39(50)52-2)42(33)37(28)48/h3-5,8-9,25-30,32-33H,6-7,10-23H2,1-2H3,(H,40,46)(H,44,45)/t25-,26-,27-,28+,29+,30+,32+,33+/m1/s1.

What are the key properties of (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid?

(4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid has a molecular weight of 788.00 g/mol, XLogP of 4.20, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-4-[2-[(4S,7S,10aS)-7-methoxycarbonyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetyl]-8-[[(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]-7-benzyl-8-oxooctanoic acid is sourced from PubChem (CID 158580004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).