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

C61H57N9O6S — CID 18651393

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

tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 18651393) has the molecular formula C61H57N9O6S and a molecular weight of 1044.25 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
• PubChem CID: 18651393
• Molecular Formula: C61H57N9O6S
• Molecular Weight: 1044.25 g/mol
• Exact Mass: 1043.42
• IUPAC Name: tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cncc2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)C2=O)cc1
• InChI: InChI=1S/C61H57N9O6S/c1-42-28-35-50(36-29-42)77(74,75)69-41-62-39-49(69)38-54(64-59(73)76-60(2,3)4)57(71)63-53-37-34-45-18-14-17-27-55(45)68(58(53)72)40-43-30-32-44(33-31-43)51-25-15-16-26-52(51)56-65-66-67-70(56)61(46-19-8-5-9-20-46,47-21-10-6-11-22-47)48-23-12-7-13-24-48/h5-33,35-36,39,41,53-54H,34,37-38,40H2,1-4H3,(H,63,71)(H,64,73)/t53-,54-/m1/s1
• InChIKey: PMWHWWVTDDKFOR-RDTHBMROSA-N
• XLogP: 9.69
• TPSA: 183.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.25
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate (CID 18651393) is tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate is Cc1ccc(S(=O)(=O)n2cncc2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]2CCc3ccccc3N(Cc3ccc(-c4ccccc4-c4nnnn4C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)C2=O)cc1.

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

The InChIKey is PMWHWWVTDDKFOR-RDTHBMROSA-N. The full InChI is InChI=1S/C61H57N9O6S/c1-42-28-35-50(36-29-42)77(74,75)69-41-62-39-49(69)38-54(64-59(73)76-60(2,3)4)57(71)63-53-37-34-45-18-14-17-27-55(45)68(58(53)72)40-43-30-32-44(33-31-43)51-25-15-16-26-52(51)56-65-66-67-70(56)61(46-19-8-5-9-20-46,47-21-10-6-11-22-47)48-23-12-7-13-24-48/h5-33,35-36,39,41,53-54H,34,37-38,40H2,1-4H3,(H,63,71)(H,64,73)/t53-,54-/m1/s1.

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

tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 1044.25 g/mol, XLogP of 9.69, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]-1-oxo-1-[[(3R)-2-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 18651393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).