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

C30H35N3O6S — CID 159003499

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

(2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (PubChem CID 159003499) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide
• PubChem CID: 159003499
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: (2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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)ccc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
• InChI: InChI=1S/C30H35N3O6S/c1-6-19(2)29(35)31-28-20(3)33(27(34)18-40(5,37)38)25-14-10-9-13-24(25)32(30(28)36)17-23-22-12-8-7-11-21(22)15-16-26(23)39-4/h7-16,19-20,28H,6,17-18H2,1-5H3,(H,31,35)/t19-,20+,28+/m1/s1
• InChIKey: JRQBNLZBJXQDEO-HNPLUWAHSA-N
• XLogP: 3.69
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide (CID 159003499) is (2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide.

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

The canonical SMILES for (2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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)ccc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.

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

The InChIKey is JRQBNLZBJXQDEO-HNPLUWAHSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-6-19(2)29(35)31-28-20(3)33(27(34)18-40(5,37)38)25-14-10-9-13-24(25)32(30(28)36)17-23-22-12-8-7-11-21(22)15-16-26(23)39-4/h7-16,19-20,28H,6,17-18H2,1-5H3,(H,31,35)/t19-,20+,28+/m1/s1.

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

(2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide has a molecular weight of 565.69 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,4S)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-methylbutanamide is sourced from PubChem (CID 159003499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).