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

C29H28BrN5O5 — CID 140741180

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140741180) has the molecular formula C29H28BrN5O5 and a molecular weight of 606.48 g/mol. Its IUPAC name is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 140741180
• Molecular Formula: C29H28BrN5O5
• Molecular Weight: 606.48 g/mol
• Exact Mass: 605.13
• IUPAC Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccno2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
• InChI: InChI=1S/C29H28BrN5O5/c1-29(32-2,28(31)38)21-16-35(27(37)25-12-13-33-40-25)23-7-5-4-6-22(23)34(26(21)36)15-20-19-10-9-18(30)14-17(19)8-11-24(20)39-3/h4-14,21,32H,15-16H2,1-3H3,(H2,31,38)/t21-,29?/m1/s1
• InChIKey: YWAMRKFUJLIBPX-QYWNIODHSA-N
• XLogP: 3.87
• TPSA: 131.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 140741180) is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccno2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.

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

The InChIKey is YWAMRKFUJLIBPX-QYWNIODHSA-N. The full InChI is InChI=1S/C29H28BrN5O5/c1-29(32-2,28(31)38)21-16-35(27(37)25-12-13-33-40-25)23-7-5-4-6-22(23)34(26(21)36)15-20-19-10-9-18(30)14-17(19)8-11-24(20)39-3/h4-14,21,32H,15-16H2,1-3H3,(H2,31,38)/t21-,29?/m1/s1.

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 606.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1,2-oxazole-5-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140741180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).