4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile

C95H78N8O12S4 — CID 130361439

IUPAC4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile
SMILESCc1ccc(C2=N[C@]3(Cc4cccc(-c5ccc6c(c5)[C@@H]5OC(c7nccs7)=N[C@]5(Cc5ccccc5)C(=O)N(CCS(=O)(=O)c5ccccc5)C6)c4)C(=O)N(CCS(=O)(=O)c4ccccc4)Cc4ccc(-c5cccc(C[C@]67N=C(c8ccc(C#N)cc8)O[C@H]6c6ccccc6CN(CCS(=O)(=O)c6ccccc6)C7=O)c5)cc4[C@@H]3O2)cc1
InChIInChI=1S/C95H78N8O12S4/c1-63-32-36-68(37-33-63)86-99-95(58-67-21-17-24-71(53-67)73-41-43-76-62-102(46-50-118(109,110)78-27-10-4-11-28-78)90(104)93(56-64-18-6-2-7-19-64)85(82(76)55-73)115-88(100-93)89-97-44-48-116-89)84(114-86)81-54-72(40-42-75(81)61-103(92(95)106)47-51-119(111,112)79-29-12-5-13-30-79)70-23-16-20-66(52-70)57-94-83(113-87(98-94)69-38-34-65(59-96)35-39-69)80-31-15-14-22-74(80)60-101(91(94)105)45-49-117(107,108)77-25-8-3-9-26-77/h2-44,48,52-55,83-85H,45-47,49-51,56-58,60-62H2,1H3/t83-,84-,85-,93-,94-,95-/m0/s1
InChIKeyIARKOJMLXXZUEL-HNSIOYAMSA-N
MW1651.98 g/mol
LogP14.60
Rot. Bonds23

About 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile

4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile (PubChem CID 130361439) has the molecular formula C95H78N8O12S4 and a molecular weight of 1651.98 g/mol. Its IUPAC name is 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile
PubChem CID130361439
Molecular FormulaC95H78N8O12S4
Molecular Weight1651.98 g/mol
Exact Mass1650.46
IUPAC Name4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile
SMILESCc1ccc(C2=N[C@]3(Cc4cccc(-c5ccc6c(c5)[C@@H]5OC(c7nccs7)=N[C@]5(Cc5ccccc5)C(=O)N(CCS(=O)(=O)c5ccccc5)C6)c4)C(=O)N(CCS(=O)(=O)c4ccccc4)Cc4ccc(-c5cccc(C[C@]67N=C(c8ccc(C#N)cc8)O[C@H]6c6ccccc6CN(CCS(=O)(=O)c6ccccc6)C7=O)c5)cc4[C@@H]3O2)cc1
InChIInChI=1S/C95H78N8O12S4/c1-63-32-36-68(37-33-63)86-99-95(58-67-21-17-24-71(53-67)73-41-43-76-62-102(46-50-118(109,110)78-27-10-4-11-28-78)90(104)93(56-64-18-6-2-7-19-64)85(82(76)55-73)115-88(100-93)89-97-44-48-116-89)84(114-86)81-54-72(40-42-75(81)61-103(92(95)106)47-51-119(111,112)79-29-12-5-13-30-79)70-23-16-20-66(52-70)57-94-83(113-87(98-94)69-38-34-65(59-96)35-39-69)80-31-15-14-22-74(80)60-101(91(94)105)45-49-117(107,108)77-25-8-3-9-26-77/h2-44,48,52-55,83-85H,45-47,49-51,56-58,60-62H2,1H3/t83-,84-,85-,93-,94-,95-/m0/s1
InChIKeyIARKOJMLXXZUEL-HNSIOYAMSA-N
XLogP14.60
TPSA264.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001651.98
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
The IUPAC name of 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile (CID 130361439) is 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
The canonical SMILES for 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile is Cc1ccc(C2=N[C@]3(Cc4cccc(-c5ccc6c(c5)[C@@H]5OC(c7nccs7)=N[C@]5(Cc5ccccc5)C(=O)N(CCS(=O)(=O)c5ccccc5)C6)c4)C(=O)N(CCS(=O)(=O)c4ccccc4)Cc4ccc(-c5cccc(C[C@]67N=C(c8ccc(C#N)cc8)O[C@H]6c6ccccc6CN(CCS(=O)(=O)c6ccccc6)C7=O)c5)cc4[C@@H]3O2)cc1.
What is the InChIKey of 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
The InChIKey is IARKOJMLXXZUEL-HNSIOYAMSA-N. The full InChI is InChI=1S/C95H78N8O12S4/c1-63-32-36-68(37-33-63)86-99-95(58-67-21-17-24-71(53-67)73-41-43-76-62-102(46-50-118(109,110)78-27-10-4-11-28-78)90(104)93(56-64-18-6-2-7-19-64)85(82(76)55-73)115-88(100-93)89-97-44-48-116-89)84(114-86)81-54-72(40-42-75(81)61-103(92(95)106)47-51-119(111,112)79-29-12-5-13-30-79)70-23-16-20-66(52-70)57-94-83(113-87(98-94)69-38-34-65(59-96)35-39-69)80-31-15-14-22-74(80)60-101(91(94)105)45-49-117(107,108)77-25-8-3-9-26-77/h2-44,48,52-55,83-85H,45-47,49-51,56-58,60-62H2,1H3/t83-,84-,85-,93-,94-,95-/m0/s1.
What are the key properties of 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile has a molecular weight of 1651.98 g/mol, XLogP of 14.60, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-3a-[[3-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-3a-benzyl-4-oxo-2-(1,3-thiazol-2-yl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-2-(4-methylphenyl)-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-9-yl]phenyl]methyl]-5-[2-(benzenesulfonyl)ethyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile is sourced from PubChem (CID 130361439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).