3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide

C25H29N5O3 — CID 127254555

About 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide (PubChem CID 127254555) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide
• PubChem CID: 127254555
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide
• SMILES: CC(C)Cn1c([C@H](C)NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21
• InChI: InChI=1S/C25H29N5O3/c1-15(2)14-30-21-11-7-6-10-19(21)27-23(30)16(3)26-22(31)13-12-20-25(33)28-18-9-5-4-8-17(18)24(32)29-20/h4-11,15-16,20H,12-14H2,1-3H3,(H,26,31)(H,28,33)(H,29,32)/t16-,20-/m0/s1
• InChIKey: OTYIKVMNNMDJOM-JXFKEZNVSA-N
• XLogP: 3.40
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide?

The IUPAC name of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide (CID 127254555) is 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide.

What is the SMILES notation for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide?

The canonical SMILES for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide is CC(C)Cn1c([C@H](C)NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21.

What is the InChIKey of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide?

The InChIKey is OTYIKVMNNMDJOM-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-15(2)14-30-21-11-7-6-10-19(21)27-23(30)16(3)26-22(31)13-12-20-25(33)28-18-9-5-4-8-17(18)24(32)29-20/h4-11,15-16,20H,12-14H2,1-3H3,(H,26,31)(H,28,33)(H,29,32)/t16-,20-/m0/s1.

What are the key properties of 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide?

3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide has a molecular weight of 447.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1S)-1-[1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propanamide is sourced from PubChem (CID 127254555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).