3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

C35H44N4O5S — CID 15293949

About 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (PubChem CID 15293949) has the molecular formula C35H44N4O5S and a molecular weight of 632.83 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

Molecular Properties

• Compound Name: 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• PubChem CID: 15293949
• Molecular Formula: C35H44N4O5S
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.30
• IUPAC Name: 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
• SMILES: C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)C1=O
• InChI: InChI=1S/C35H44N4O5S/c1-25(40)23-36-35(2,3)22-33(41)37-30-19-18-28-10-4-6-12-31(28)39(34(30)42)24-26-14-16-27(17-15-26)29-11-5-7-13-32(29)45(43,44)38-20-8-9-21-38/h4-7,10-17,25,30,36,40H,8-9,18-24H2,1-3H3,(H,37,41)/t25-,30-/m1/s1
• InChIKey: DOYULFGUZHRONC-FYBSXPHGSA-N
• XLogP: 4.24
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide (CID 15293949) is 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide.

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

The canonical SMILES for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3S(=O)(=O)N3CCCC3)cc2)C1=O.

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

The InChIKey is DOYULFGUZHRONC-FYBSXPHGSA-N. The full InChI is InChI=1S/C35H44N4O5S/c1-25(40)23-36-35(2,3)22-33(41)37-30-19-18-28-10-4-6-12-31(28)39(34(30)42)24-26-14-16-27(17-15-26)29-11-5-7-13-32(29)45(43,44)38-20-8-9-21-38/h4-7,10-17,25,30,36,40H,8-9,18-24H2,1-3H3,(H,37,41)/t25-,30-/m1/s1.

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

3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide has a molecular weight of 632.83 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide is sourced from PubChem (CID 15293949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).