(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C27H32N4O6S2 — CID 118076575

About (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 118076575) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 118076575
• Molecular Formula: C27H32N4O6S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.18
• IUPAC Name: (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C27H32N4O6S2/c1-18-13-14-20-9-5-6-10-21(20)22(18)15-30-24-11-7-8-12-25(24)31(39(36,37)17-38(4,34)35)16-23(27(30)33)29-26(32)19(2)28-3/h5-14,19,23,28H,15-17H2,1-4H3,(H,29,32)/t19-,23-/m0/s1
• InChIKey: RAUKLMVKCSKQSO-CVDCTZTESA-N
• XLogP: 1.93
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 118076575) is (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

The InChIKey is RAUKLMVKCSKQSO-CVDCTZTESA-N. The full InChI is InChI=1S/C27H32N4O6S2/c1-18-13-14-20-9-5-6-10-21(20)22(18)15-30-24-11-7-8-12-25(24)31(39(36,37)17-38(4,34)35)16-23(27(30)33)29-26(32)19(2)28-3/h5-14,19,23,28H,15-17H2,1-4H3,(H,29,32)/t19-,23-/m0/s1.

What are the key properties of (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?

(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 572.71 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfonylmethylsulfonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 118076575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).