1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide

C21H30N4O3 — CID 163293229

About 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide

1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide (PubChem CID 163293229) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 163293229
• Molecular Formula: C21H30N4O3
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23
• IUPAC Name: 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)CCN1CCCC1C(N)=O
• InChI: InChI=1S/C21H30N4O3/c1-3-14(2)19-21(28)23-16-8-5-4-7-15(16)13-25(19)18(26)10-12-24-11-6-9-17(24)20(22)27/h4-5,7-8,14,17,19H,3,6,9-13H2,1-2H3,(H2,22,27)(H,23,28)
• InChIKey: BLJFIXRIGUTFAF-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide (CID 163293229) is 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide is CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)CCN1CCCC1C(N)=O.

What is the InChIKey of 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide?

The InChIKey is BLJFIXRIGUTFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-3-14(2)19-21(28)23-16-8-5-4-7-15(16)13-25(19)18(26)10-12-24-11-6-9-17(24)20(22)27/h4-5,7-8,14,17,19H,3,6,9-13H2,1-2H3,(H2,22,27)(H,23,28).

What are the key properties of 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide?

1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)-3-oxopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163293229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).