3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C31H37N5O4 — CID 22877311

About 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22877311) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• PubChem CID: 22877311
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
• SMILES: COc1ccc2c(c1)CC[C@@H](NC(=O)CC(C)(C)N)C(=O)N2Cc1ccc(-c2ccccc2CNC(N)=O)cc1
• InChI: InChI=1S/C31H37N5O4/c1-31(2,33)17-28(37)35-26-14-12-22-16-24(40-3)13-15-27(22)36(29(26)38)19-20-8-10-21(11-9-20)25-7-5-4-6-23(25)18-34-30(32)39/h4-11,13,15-16,26H,12,14,17-19,33H2,1-3H3,(H,35,37)(H3,32,34,39)/t26-/m1/s1
• InChIKey: YZYCLMIUTYCSOP-AREMUKBSSA-N
• XLogP: 3.62
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The IUPAC name of 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22877311) is 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

What is the SMILES notation for 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The canonical SMILES for 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is COc1ccc2c(c1)CC[C@@H](NC(=O)CC(C)(C)N)C(=O)N2Cc1ccc(-c2ccccc2CNC(N)=O)cc1.

What is the InChIKey of 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

The InChIKey is YZYCLMIUTYCSOP-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-31(2,33)17-28(37)35-26-14-12-22-16-24(40-3)13-15-27(22)36(29(26)38)19-20-8-10-21(11-9-20)25-7-5-4-6-23(25)18-34-30(32)39/h4-11,13,15-16,26H,12,14,17-19,33H2,1-3H3,(H,35,37)(H3,32,34,39)/t26-/m1/s1.

What are the key properties of 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?

3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 543.67 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22877311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).