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

C₄₅H₅₄ClN₃O₆S — CID 158159637

About Methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (PubChem CID 158159637) has the molecular formula C₄₅H₅₄ClN₃O₆S and a molecular weight of 800.46 g/mol. Its IUPAC name is methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate
• PubChem CID: 158159637
• Molecular Formula: C₄₅H₅₄ClN₃O₆S
• Molecular Weight: 800.46 g/mol
• Exact Mass: 799.34
• IUPAC Name: methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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]3CCCCN(Cc4cccc(Cl)c4)C3=O)Cc3ccccc3)C(=O)N21
• InChI: InChI=1S/C45H54ClN3O6S/c1-55-45(54)39-19-11-20-41-49(39)43(52)36(23-25-56-41)29-40(50)34(26-31-12-4-2-5-13-31)21-22-35(27-32-14-6-3-7-15-32)42(51)47-38-18-8-9-24-48(44(38)53)30-33-16-10-17-37(46)28-33/h2-7,10,12-17,28,34-36,38-39,41H,8-9,11,18-27,29-30H2,1H3,(H,47,51)/t34-,35-,36-,38+,39+,41+/m1/s1
• InChIKey: FWCNRMXLHKGJJG-AUYXOGJVSA-N
• XLogP: 7.43
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.46
LogP ≤ 5	7.43
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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-2,7-dioxoheptyl]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate (CID 158159637) is methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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]3CCCCN(Cc4cccc(Cl)c4)C3=O)Cc3ccccc3)C(=O)N21.

What is the InChIKey of Methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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 FWCNRMXLHKGJJG-AUYXOGJVSA-N. The full InChI is InChI=1S/C45H54ClN3O6S/c1-55-45(54)39-19-11-20-41-49(39)43(52)36(23-25-56-41)29-40(50)34(26-31-12-4-2-5-13-31)21-22-35(27-32-14-6-3-7-15-32)42(51)47-38-18-8-9-24-48(44(38)53)30-33-16-10-17-37(46)28-33/h2-7,10,12-17,28,34-36,38-39,41H,8-9,11,18-27,29-30H2,1H3,(H,47,51)/t34-,35-,36-,38+,39+,41+/m1/s1.

What are the key properties of Methyl (4S,7S,10aS)-4-[(3R,6R)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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 800.46 g/mol, XLogP of 7.43, 15 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)-3,6-dibenzyl-7-[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-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 158159637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158159637 — identifiers, structure, computed properties (public domain)

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