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

C35H43N5O4S — CID 22850229

About tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)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-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate (PubChem CID 22850229) has the molecular formula C35H43N5O4S and a molecular weight of 629.83 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)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-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
• PubChem CID: 22850229
• Molecular Formula: C35H43N5O4S
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.30
• IUPAC Name: tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
• SMILES: CNC(=S)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC(=O)OC(C)(C)C)CCc3ccccc32)cc1
• InChI: InChI=1S/C35H43N5O4S/c1-34(2,3)44-33(43)39-35(4,5)21-30(41)37-28-20-19-25-11-7-10-14-29(25)40(31(28)42)22-23-15-17-24(18-16-23)26-12-8-9-13-27(26)38-32(45)36-6/h7-18,28H,19-22H2,1-6H3,(H,37,41)(H,39,43)(H2,36,38,45)/t28-/m1/s1
• InChIKey: GATHKAAGORQQHI-MUUNZHRXSA-N
• XLogP: 5.93
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)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-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate (CID 22850229) is tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)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-(methylcarbamothioylamino)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-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate is CNC(=S)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC(=O)OC(C)(C)C)CCc3ccccc32)cc1.

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

The InChIKey is GATHKAAGORQQHI-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H43N5O4S/c1-34(2,3)44-33(43)39-35(4,5)21-30(41)37-28-20-19-25-11-7-10-14-29(25)40(31(28)42)22-23-15-17-24(18-16-23)26-12-8-9-13-27(26)38-32(45)36-6/h7-18,28H,19-22H2,1-6H3,(H,37,41)(H,39,43)(H2,36,38,45)/t28-/m1/s1.

What are the key properties of tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)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-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate has a molecular weight of 629.83 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22850229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).