tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C59H73FN8O11S — CID 176578992

About tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176578992) has the molecular formula C59H73FN8O11S and a molecular weight of 1121.34 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 176578992
• Molecular Formula: C59H73FN8O11S
• Molecular Weight: 1121.34 g/mol
• Exact Mass: 1120.51
• IUPAC Name: tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C12CCC(CS(=O)(=O)NC(=O)[C@@H](NC(=O)c3cccc([C@H]4CCCN(C(=O)C5CC5)C4)c3)C3CCCCC3)(CC1)OC2
• InChI: InChI=1S/C59H73FN8O11S/c1-57(2,3)79-56(75)68(35-49(69)65-27-29-66(30-28-65)55(74)46-31-38(18-21-47(46)60)32-48-44-16-7-8-17-45(44)52(71)63-62-48)58-22-24-59(25-23-58,78-36-58)37-80(76,77)64-53(72)50(39-11-5-4-6-12-39)61-51(70)42-14-9-13-41(33-42)43-15-10-26-67(34-43)54(73)40-19-20-40/h7-9,13-14,16-18,21,31,33,39-40,43,50H,4-6,10-12,15,19-20,22-30,32,34-37H2,1-3H3,(H,61,70)(H,63,71)(H,64,72)/t43-,50-,58?,59?/m0/s1
• InChIKey: SZSAUTYSMGNKAM-CDDSYMFMSA-N
• XLogP: 6.20
• TPSA: 237.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.34
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 176578992) is tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C12CCC(CS(=O)(=O)NC(=O)[C@@H](NC(=O)c3cccc([C@H]4CCCN(C(=O)C5CC5)C4)c3)C3CCCCC3)(CC1)OC2.

What is the InChIKey of tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is SZSAUTYSMGNKAM-CDDSYMFMSA-N. The full InChI is InChI=1S/C59H73FN8O11S/c1-57(2,3)79-56(75)68(35-49(69)65-27-29-66(30-28-65)55(74)46-31-38(18-21-47(46)60)32-48-44-16-7-8-17-45(44)52(71)63-62-48)58-22-24-59(25-23-58,78-36-58)37-80(76,77)64-53(72)50(39-11-5-4-6-12-39)61-51(70)42-14-9-13-41(33-42)43-15-10-26-67(34-43)54(73)40-19-20-40/h7-9,13-14,16-18,21,31,33,39-40,43,50H,4-6,10-12,15,19-20,22-30,32,34-37H2,1-3H3,(H,61,70)(H,63,71)(H,64,72)/t43-,50-,58?,59?/m0/s1.

What are the key properties of tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1121.34 g/mol, XLogP of 6.20, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2S)-2-cyclohexyl-2-[[3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]sulfamoylmethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176578992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).