5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid

C37H46N4O6 — CID 10627940

About 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid

5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid (PubChem CID 10627940) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid
• PubChem CID: 10627940
• Molecular Formula: C37H46N4O6
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34
• IUPAC Name: 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid
• SMILES: C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCCCCC(=O)O)cc2)C1=O
• InChI: InChI=1S/C37H46N4O6/c1-25(42)23-39-37(2,3)22-33(43)40-31-20-19-28-10-4-7-13-32(28)41(36(31)47)24-26-15-17-27(18-16-26)29-11-5-6-12-30(29)35(46)38-21-9-8-14-34(44)45/h4-7,10-13,15-18,25,31,39,42H,8-9,14,19-24H2,1-3H3,(H,38,46)(H,40,43)(H,44,45)/t25-,31-/m1/s1
• InChIKey: BIVLSBWYMFKQPH-OOWIMERYSA-N
• XLogP: 4.44
• TPSA: 148.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid?

The IUPAC name of 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid (CID 10627940) is 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid.

What is the SMILES notation for 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid?

The canonical SMILES for 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(=O)NCCCCC(=O)O)cc2)C1=O.

What is the InChIKey of 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid?

The InChIKey is BIVLSBWYMFKQPH-OOWIMERYSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-25(42)23-39-37(2,3)22-33(43)40-31-20-19-28-10-4-7-13-32(28)41(36(31)47)24-26-15-17-27(18-16-26)29-11-5-6-12-30(29)35(46)38-21-9-8-14-34(44)45/h4-7,10-13,15-18,25,31,39,42H,8-9,14,19-24H2,1-3H3,(H,38,46)(H,40,43)(H,44,45)/t25-,31-/m1/s1.

What are the key properties of 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid?

5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid has a molecular weight of 642.80 g/mol, XLogP of 4.44, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[(3R)-3-[[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 10627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).