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

C62H50N6O8S3 — CID 130361415

IUPAC4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@]23N=C(c4ccccc4)O[C@H]2c2ccccc2CN(CCS(=O)(=O)c2ccc(-c4ccc(C5=N[C@]6(Cc7nccs7)C(=O)N(CCS(=O)(=O)c7ccccc7)Cc7ccccc7[C@@H]6O5)cc4)cc2)C3=O)cc1
InChIInChI=1S/C62H50N6O8S3/c63-39-43-21-19-42(20-22-43)37-61-55(75-57(65-61)46-11-3-1-4-12-46)52-17-9-7-13-48(52)40-67(59(61)69)33-36-79(73,74)51-29-27-45(28-30-51)44-23-25-47(26-24-44)58-66-62(38-54-64-31-34-77-54)56(76-58)53-18-10-8-14-49(53)41-68(60(62)70)32-35-78(71,72)50-15-5-2-6-16-50/h1-31,34,55-56H,32-33,35-38,40-41H2/t55-,56-,61-,62-/m0/s1
InChIKeyNIJYDQMOMJDTSK-BPLYCLBXSA-N
MW1103.32 g/mol
LogP9.31
Rot. Bonds15

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

4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile (PubChem CID 130361415) has the molecular formula C62H50N6O8S3 and a molecular weight of 1103.32 g/mol. Its IUPAC name is 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile
PubChem CID130361415
Molecular FormulaC62H50N6O8S3
Molecular Weight1103.32 g/mol
Exact Mass1102.29
IUPAC Name4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@]23N=C(c4ccccc4)O[C@H]2c2ccccc2CN(CCS(=O)(=O)c2ccc(-c4ccc(C5=N[C@]6(Cc7nccs7)C(=O)N(CCS(=O)(=O)c7ccccc7)Cc7ccccc7[C@@H]6O5)cc4)cc2)C3=O)cc1
InChIInChI=1S/C62H50N6O8S3/c63-39-43-21-19-42(20-22-43)37-61-55(75-57(65-61)46-11-3-1-4-12-46)52-17-9-7-13-48(52)40-67(59(61)69)33-36-79(73,74)51-29-27-45(28-30-51)44-23-25-47(26-24-44)58-66-62(38-54-64-31-34-77-54)56(76-58)53-18-10-8-14-49(53)41-68(60(62)70)32-35-78(71,72)50-15-5-2-6-16-50/h1-31,34,55-56H,32-33,35-38,40-41H2/t55-,56-,61-,62-/m0/s1
InChIKeyNIJYDQMOMJDTSK-BPLYCLBXSA-N
XLogP9.31
TPSA188.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.32
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile (CID 130361415) is 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile is N#Cc1ccc(C[C@]23N=C(c4ccccc4)O[C@H]2c2ccccc2CN(CCS(=O)(=O)c2ccc(-c4ccc(C5=N[C@]6(Cc7nccs7)C(=O)N(CCS(=O)(=O)c7ccccc7)Cc7ccccc7[C@@H]6O5)cc4)cc2)C3=O)cc1.
What is the InChIKey of 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile?
The InChIKey is NIJYDQMOMJDTSK-BPLYCLBXSA-N. The full InChI is InChI=1S/C62H50N6O8S3/c63-39-43-21-19-42(20-22-43)37-61-55(75-57(65-61)46-11-3-1-4-12-46)52-17-9-7-13-48(52)40-67(59(61)69)33-36-79(73,74)51-29-27-45(28-30-51)44-23-25-47(26-24-44)58-66-62(38-54-64-31-34-77-54)56(76-58)53-18-10-8-14-49(53)41-68(60(62)70)32-35-78(71,72)50-15-5-2-6-16-50/h1-31,34,55-56H,32-33,35-38,40-41H2/t55-,56-,61-,62-/m0/s1.
What are the key properties of 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile?
4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile has a molecular weight of 1103.32 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,10bS)-5-[2-[4-[4-[(3aS,10bS)-5-[2-(benzenesulfonyl)ethyl]-4-oxo-3a-(1,3-thiazol-2-ylmethyl)-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]phenyl]phenyl]sulfonylethyl]-4-oxo-2-phenyl-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]methyl]benzonitrile is sourced from PubChem (CID 130361415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).