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

C26H34N4O4 — CID 118086576

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

(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118086576) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118086576
• Molecular Formula: C26H34N4O4
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.26
• IUPAC Name: (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2OC)C1=O
• InChI: InChI=1S/C26H34N4O4/c1-17(2)14-24(31)29-16-20(28-25(32)18(3)27-4)26(33)30(22-12-8-7-11-21(22)29)15-19-10-6-9-13-23(19)34-5/h6-13,17-18,20,27H,14-16H2,1-5H3,(H,28,32)/t18-,20-/m0/s1
• InChIKey: HUSFXTPAUXUGAL-ICSRJNTNSA-N
• XLogP: 2.71
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118086576) is (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2OC)C1=O.

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

The InChIKey is HUSFXTPAUXUGAL-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-17(2)14-24(31)29-16-20(28-25(32)18(3)27-4)26(33)30(22-12-8-7-11-21(22)29)15-19-10-6-9-13-23(19)34-5/h6-13,17-18,20,27H,14-16H2,1-5H3,(H,28,32)/t18-,20-/m0/s1.

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

(2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 466.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118086576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).