benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate

C40H44N4O6 — CID 139643204

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

benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 139643204) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]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: benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
• PubChem CID: 139643204
• Molecular Formula: C40H44N4O6
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.33
• IUPAC Name: benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
• SMILES: CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CC(=O)NCCO)cc2)C1=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C40H44N4O6/c1-40(2,43-39(49)50-27-29-10-4-3-5-11-29)25-37(47)42-34-21-20-31-12-7-9-15-35(31)44(38(34)48)26-28-16-18-30(19-17-28)33-14-8-6-13-32(33)24-36(46)41-22-23-45/h3-19,34,45H,20-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,49)/t34-/m1/s1
• InChIKey: MHOYNCIDQZKDNZ-UUWRZZSWSA-N
• XLogP: 5.06
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]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 benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate (CID 139643204) is benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]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 benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]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 benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CC(=O)NCCO)cc2)C1=O)NC(=O)OCc1ccccc1.

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

The InChIKey is MHOYNCIDQZKDNZ-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H44N4O6/c1-40(2,43-39(49)50-27-29-10-4-3-5-11-29)25-37(47)42-34-21-20-31-12-7-9-15-35(31)44(38(34)48)26-28-16-18-30(19-17-28)33-14-8-6-13-32(33)24-36(46)41-22-23-45/h3-19,34,45H,20-27H2,1-2H3,(H,41,46)(H,42,47)(H,43,49)/t34-/m1/s1.

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

benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]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 676.81 g/mol, XLogP of 5.06, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]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 139643204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).