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

C35H42N4O6 — CID 22850224

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

tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 22850224) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
• PubChem CID: 22850224
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
• SMILES: COC(=O)Nc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC(=O)OC(C)(C)C)CCc3ccccc32)cc1
• InChI: InChI=1S/C35H42N4O6/c1-34(2,3)45-33(43)38-35(4,5)21-30(40)36-28-20-19-25-11-7-10-14-29(25)39(31(28)41)22-23-15-17-24(18-16-23)26-12-8-9-13-27(26)37-32(42)44-6/h7-18,28H,19-22H2,1-6H3,(H,36,40)(H,37,42)(H,38,43)/t28-/m1/s1
• InChIKey: NHUGKBICRIFKHE-MUUNZHRXSA-N
• XLogP: 6.19
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (CID 22850224) is tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is COC(=O)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-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate?

The InChIKey is NHUGKBICRIFKHE-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-34(2,3)45-33(43)38-35(4,5)21-30(40)36-28-20-19-25-11-7-10-14-29(25)39(31(28)41)22-23-15-17-24(18-16-23)26-12-8-9-13-27(26)37-32(42)44-6/h7-18,28H,19-22H2,1-6H3,(H,36,40)(H,37,42)(H,38,43)/t28-/m1/s1.

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

tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 614.74 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22850224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).