(2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

C31H33BrN4O6S — CID 160848031

About (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide

(2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (PubChem CID 160848031) has the molecular formula C31H33BrN4O6S and a molecular weight of 669.60 g/mol. Its IUPAC name is (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
• PubChem CID: 160848031
• Molecular Formula: C31H33BrN4O6S
• Molecular Weight: 669.60 g/mol
• Exact Mass: 668.13
• IUPAC Name: (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2cc(C#N)ccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
• InChI: InChI=1S/C31H33BrN4O6S/c1-6-18(2)30(38)34-29-19(3)36(28(37)17-43(5,40)41)25-12-10-20(15-33)14-26(25)35(31(29)39)16-23-21-8-7-9-24(32)22(21)11-13-27(23)42-4/h7-14,18-19,29H,6,16-17H2,1-5H3,(H,34,38)/t18-,19+,29+/m1/s1
• InChIKey: SIWYLHUWFCPEBL-ZPJKGSQLSA-N
• XLogP: 4.33
• TPSA: 136.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (CID 160848031) is (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2cc(C#N)ccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.

What is the InChIKey of (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

The InChIKey is SIWYLHUWFCPEBL-ZPJKGSQLSA-N. The full InChI is InChI=1S/C31H33BrN4O6S/c1-6-18(2)30(38)34-29-19(3)36(28(37)17-43(5,40)41)25-12-10-20(15-33)14-26(25)35(31(29)39)16-23-21-8-7-9-24(32)22(21)11-13-27(23)42-4/h7-14,18-19,29H,6,16-17H2,1-5H3,(H,34,38)/t18-,19+,29+/m1/s1.

What are the key properties of (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide?

(2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide has a molecular weight of 669.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3S)-5-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-methyl-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 160848031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).