N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

C34H41N5O4 — CID 22867881

About N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (PubChem CID 22867881) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• PubChem CID: 22867881
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
• SMILES: C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC3=NCCO3)cc2)C1=O
• InChI: InChI=1S/C34H41N5O4/c1-23(40)21-36-34(2,3)20-31(41)37-29-17-16-26-8-4-7-11-30(26)39(32(29)42)22-24-12-14-25(15-13-24)27-9-5-6-10-28(27)38-33-35-18-19-43-33/h4-15,23,29,36,40H,16-22H2,1-3H3,(H,35,38)(H,37,41)/t23-,29-/m1/s1
• InChIKey: GPEROVLMJOBVNO-RNWIMVQKSA-N
• XLogP: 4.26
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (CID 22867881) is N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

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

The canonical SMILES for N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC3=NCCO3)cc2)C1=O.

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

The InChIKey is GPEROVLMJOBVNO-RNWIMVQKSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-23(40)21-36-34(2,3)20-31(41)37-29-17-16-26-8-4-7-11-30(26)39(32(29)42)22-24-12-14-25(15-13-24)27-9-5-6-10-28(27)38-33-35-18-19-43-33/h4-15,23,29,36,40H,16-22H2,1-3H3,(H,35,38)(H,37,41)/t23-,29-/m1/s1.

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

N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 583.73 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 22867881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).