(2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

C30H34BrN3O5 — CID 158015928

About (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

(2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (PubChem CID 158015928) has the molecular formula C30H34BrN3O5 and a molecular weight of 596.52 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
• PubChem CID: 158015928
• Molecular Formula: C30H34BrN3O5
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.17
• IUPAC Name: (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)COC)[C@H]1C
• InChI: InChI=1S/C30H34BrN3O5/c1-6-18(2)29(36)32-28-19(3)34(27(35)17-38-4)25-10-8-7-9-24(25)33(30(28)37)16-23-22-13-12-21(31)15-20(22)11-14-26(23)39-5/h7-15,18-19,28H,6,16-17H2,1-5H3,(H,32,36)/t18-,19+,28+/m1/s1
• InChIKey: FFLOAHQGTARFSZ-DIBPYXDISA-N
• XLogP: 5.06
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (CID 158015928) is (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(C(=O)COC)[C@H]1C.

What is the InChIKey of (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The InChIKey is FFLOAHQGTARFSZ-DIBPYXDISA-N. The full InChI is InChI=1S/C30H34BrN3O5/c1-6-18(2)29(36)32-28-19(3)34(27(35)17-38-4)25-10-8-7-9-24(25)33(30(28)37)16-23-22-13-12-21(31)15-20(22)11-14-26(23)39-5/h7-15,18-19,28H,6,16-17H2,1-5H3,(H,32,36)/t18-,19+,28+/m1/s1.

What are the key properties of (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

(2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide has a molecular weight of 596.52 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,4S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-5-(2-methoxyacetyl)-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 158015928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).