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

C30H36N4O3 — CID 171838432

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

(2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide (PubChem CID 171838432) has the molecular formula C30H36N4O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide
• PubChem CID: 171838432
• Molecular Formula: C30H36N4O3
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.28
• IUPAC Name: (2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide
• SMILES: CN[C@@H](C)C(=O)NC[C@H]1CN(C(=O)C(C)C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C30H36N4O3/c1-19(2)29(36)33-17-23(16-32-28(35)21(4)31-5)30(37)34(27-13-9-8-12-26(27)33)18-25-20(3)14-15-22-10-6-7-11-24(22)25/h6-15,19,21,23,31H,16-18H2,1-5H3,(H,32,35)/t21-,23-/m0/s1
• InChIKey: LTWFIRCOZCSGHR-GMAHTHKFSA-N
• XLogP: 4.02
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide (CID 171838432) is (2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide.

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

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

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

The InChIKey is LTWFIRCOZCSGHR-GMAHTHKFSA-N. The full InChI is InChI=1S/C30H36N4O3/c1-19(2)29(36)33-17-23(16-32-28(35)21(4)31-5)30(37)34(27-13-9-8-12-26(27)33)18-25-20(3)14-15-22-10-6-7-11-24(22)25/h6-15,19,21,23,31H,16-18H2,1-5H3,(H,32,35)/t21-,23-/m0/s1.

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

(2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide has a molecular weight of 500.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(methylamino)-N-[[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]methyl]propanamide is sourced from PubChem (CID 171838432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).