2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C30H28BrN5O5 — CID 140741322

About 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741322) has the molecular formula C30H28BrN5O5 and a molecular weight of 618.49 g/mol. Its IUPAC name is 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741322
• Molecular Formula: C30H28BrN5O5
• Molecular Weight: 618.49 g/mol
• Exact Mass: 617.13
• IUPAC Name: 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C30H28BrN5O5/c1-17(37)18-8-10-19(11-9-18)27(38)35-15-22(30(2,33-3)29(32)40)28(39)36(25-7-5-4-6-24(25)35)16-23-21-13-12-20(31)14-26(21)41-34-23/h4-14,22,33H,15-16H2,1-3H3,(H2,32,40)/t22-,30?/m1/s1
• InChIKey: JCQARRIQEHFXPS-VWRCBCJMSA-N
• XLogP: 4.07
• TPSA: 138.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741322) is 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(Cc2noc3cc(Br)ccc23)C1=O.

What is the InChIKey of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is JCQARRIQEHFXPS-VWRCBCJMSA-N. The full InChI is InChI=1S/C30H28BrN5O5/c1-17(37)18-8-10-19(11-9-18)27(38)35-15-22(30(2,33-3)29(32)40)28(39)36(25-7-5-4-6-24(25)35)16-23-21-13-12-20(31)14-26(21)41-34-23/h4-14,22,33H,15-16H2,1-3H3,(H2,32,40)/t22-,30?/m1/s1.

What are the key properties of 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 618.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(4-acetylbenzoyl)-5-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).