tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate

C43H47N5O6S — CID 54533390

About tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate (PubChem CID 54533390) has the molecular formula C43H47N5O6S and a molecular weight of 761.95 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
• PubChem CID: 54533390
• Molecular Formula: C43H47N5O6S
• Molecular Weight: 761.95 g/mol
• Exact Mass: 761.32
• IUPAC Name: tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2ccnc2-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC(=O)OC(C)(C)C)CCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C43H47N5O6S/c1-29-15-22-33(23-16-29)55(52,53)48-26-25-44-39(48)35-13-9-8-12-34(35)31-19-17-30(18-20-31)28-47-37-14-10-7-11-32(37)21-24-36(40(47)50)45-38(49)27-43(5,6)46-41(51)54-42(2,3)4/h7-20,22-23,25-26,36H,21,24,27-28H2,1-6H3,(H,45,49)(H,46,51)/t36-/m1/s1
• InChIKey: YYCKUMPCZAEKFY-PSXMRANNSA-N
• XLogP: 7.42
• TPSA: 139.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.95
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate (CID 54533390) is tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate is Cc1ccc(S(=O)(=O)n2ccnc2-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)NC(=O)OC(C)(C)C)CCc4ccccc43)cc2)cc1.

What is the InChIKey of tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate?

The InChIKey is YYCKUMPCZAEKFY-PSXMRANNSA-N. The full InChI is InChI=1S/C43H47N5O6S/c1-29-15-22-33(23-16-29)55(52,53)48-26-25-44-39(48)35-13-9-8-12-34(35)31-19-17-30(18-20-31)28-47-37-14-10-7-11-32(37)21-24-36(40(47)50)45-38(49)27-43(5,6)46-41(51)54-42(2,3)4/h7-20,22-23,25-26,36H,21,24,27-28H2,1-6H3,(H,45,49)(H,46,51)/t36-/m1/s1.

What are the key properties of tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate has a molecular weight of 761.95 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-[1-(4-methylphenyl)sulfonylimidazol-2-yl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54533390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).