(5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide

C34H43N5O6 — CID 70191727

About (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide

(5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide (PubChem CID 70191727) has the molecular formula C34H43N5O6 and a molecular weight of 617.75 g/mol. Its IUPAC name is (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide.

Molecular Properties

• Compound Name: (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide
• PubChem CID: 70191727
• Molecular Formula: C34H43N5O6
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.32
• IUPAC Name: (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide
• SMILES: CC(C)(C[C@H](O)CO)C(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O
• InChI: InChI=1S/C34H43N5O6/c1-34(2,19-25(42)21-41)30(35)31(43)37-28-16-15-24-7-3-6-10-29(24)39(32(28)44)20-22-11-13-23(14-12-22)26-8-4-5-9-27(26)38-33(45)36-17-18-40/h3-14,25,28,30,40-42H,15-21,35H2,1-2H3,(H,37,43)(H2,36,38,45)/t25-,28+,30?/m0/s1
• InChIKey: WPUTXZPQYNXREO-AMMXXSTASA-N
• XLogP: 2.53
• TPSA: 177.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide?

The IUPAC name of (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide (CID 70191727) is (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide.

What is the SMILES notation for (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide?

The canonical SMILES for (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide is CC(C)(C[C@H](O)CO)C(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O.

What is the InChIKey of (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide?

The InChIKey is WPUTXZPQYNXREO-AMMXXSTASA-N. The full InChI is InChI=1S/C34H43N5O6/c1-34(2,19-25(42)21-41)30(35)31(43)37-28-16-15-24-7-3-6-10-29(24)39(32(28)44)20-22-11-13-23(14-12-22)26-8-4-5-9-27(26)38-33(45)36-17-18-40/h3-14,25,28,30,40-42H,15-21,35H2,1-2H3,(H,37,43)(H2,36,38,45)/t25-,28+,30?/m0/s1.

What are the key properties of (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide?

(5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide has a molecular weight of 617.75 g/mol, XLogP of 2.53, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide is sourced from PubChem (CID 70191727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).