(2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide

C39H50FN5O5S — CID 86706264

IUPAC(2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide
SMILESCCC[C@@H](CC[C@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C#N)N2C1=O)C(=O)N[C@H]1CCCCN(c2ccccc2OC)C1=O
InChIInChI=1S/C39H50FN5O5S/c1-3-9-27(36(46)42-31-11-6-7-22-44(38(31)48)33-12-4-5-13-34(33)50-2)17-18-28(24-26-15-19-29(40)20-16-26)37(47)43-32-21-23-51-35-14-8-10-30(25-41)45(35)39(32)49/h4-5,12-13,15-16,19-20,27-28,30-32,35H,3,6-11,14,17-18,21-24H2,1-2H3,(H,42,46)(H,43,47)/t27-,28+,30-,31-,32-,35-/m0/s1
InChIKeyPOYSDNDIVQJAOK-BPWPWRIPSA-N
MW719.92 g/mol
LogP5.74
Rot. Bonds13

About (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide

(2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide (PubChem CID 86706264) has the molecular formula C39H50FN5O5S and a molecular weight of 719.92 g/mol. Its IUPAC name is (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide.

Molecular Properties

Compound Name(2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide
PubChem CID86706264
Molecular FormulaC39H50FN5O5S
Molecular Weight719.92 g/mol
Exact Mass719.35
IUPAC Name(2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide
SMILESCCC[C@@H](CC[C@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C#N)N2C1=O)C(=O)N[C@H]1CCCCN(c2ccccc2OC)C1=O
InChIInChI=1S/C39H50FN5O5S/c1-3-9-27(36(46)42-31-11-6-7-22-44(38(31)48)33-12-4-5-13-34(33)50-2)17-18-28(24-26-15-19-29(40)20-16-26)37(47)43-32-21-23-51-35-14-8-10-30(25-41)45(35)39(32)49/h4-5,12-13,15-16,19-20,27-28,30-32,35H,3,6-11,14,17-18,21-24H2,1-2H3,(H,42,46)(H,43,47)/t27-,28+,30-,31-,32-,35-/m0/s1
InChIKeyPOYSDNDIVQJAOK-BPWPWRIPSA-N
XLogP5.74
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide?
The IUPAC name of (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide (CID 86706264) is (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide.
What is the SMILES notation for (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide?
The canonical SMILES for (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide is CCC[C@@H](CC[C@H](Cc1ccc(F)cc1)C(=O)N[C@H]1CCS[C@H]2CCC[C@@H](C#N)N2C1=O)C(=O)N[C@H]1CCCCN(c2ccccc2OC)C1=O.
What is the InChIKey of (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide?
The InChIKey is POYSDNDIVQJAOK-BPWPWRIPSA-N. The full InChI is InChI=1S/C39H50FN5O5S/c1-3-9-27(36(46)42-31-11-6-7-22-44(38(31)48)33-12-4-5-13-34(33)50-2)17-18-28(24-26-15-19-29(40)20-16-26)37(47)43-32-21-23-51-35-14-8-10-30(25-41)45(35)39(32)49/h4-5,12-13,15-16,19-20,27-28,30-32,35H,3,6-11,14,17-18,21-24H2,1-2H3,(H,42,46)(H,43,47)/t27-,28+,30-,31-,32-,35-/m0/s1.
What are the key properties of (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide?
(2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide has a molecular weight of 719.92 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[(4S,7S,10aS)-7-cyano-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]-2-[(4-fluorophenyl)methyl]-N'-[(3S)-1-(2-methoxyphenyl)-2-oxoazepan-3-yl]-5-propylhexanediamide is sourced from PubChem (CID 86706264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).