3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide

C23H30N6O3 — CID 70647239

About 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide

3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (PubChem CID 70647239) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• PubChem CID: 70647239
• Molecular Formula: C23H30N6O3
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.24
• IUPAC Name: 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• SMILES: CC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3C(C)c2cccc(C(N)=O)c2)C1
• InChI: InChI=1S/C23H30N6O3/c1-13-6-17(9-24)28(10-13)22(31)19(25)12-27-11-18-8-20(27)23(32)29(18)14(2)15-4-3-5-16(7-15)21(26)30/h3-5,7,13-14,17-20H,6,8,10-12,25H2,1-2H3,(H2,26,30)/t13?,14?,17?,18-,19?,20?/m0/s1
• InChIKey: ZUSYVIPHZMLBBN-UQVVGSRDSA-N
• XLogP: 0.22
• TPSA: 136.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

The IUPAC name of 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (CID 70647239) is 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide.

What is the SMILES notation for 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

The canonical SMILES for 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide is CC1CC(C#N)N(C(=O)C(N)CN2C[C@@H]3CC2C(=O)N3C(C)c2cccc(C(N)=O)c2)C1.

What is the InChIKey of 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

The InChIKey is ZUSYVIPHZMLBBN-UQVVGSRDSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-13-6-17(9-24)28(10-13)22(31)19(25)12-27-11-18-8-20(27)23(32)29(18)14(2)15-4-3-5-16(7-15)21(26)30/h3-5,7,13-14,17-20H,6,8,10-12,25H2,1-2H3,(H2,26,30)/t13?,14?,17?,18-,19?,20?/m0/s1.

What are the key properties of 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide?

3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1S)-5-[2-amino-3-(2-cyano-4-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide is sourced from PubChem (CID 70647239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).