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

C22H31N5O3 — CID 143318620

About 3-[1-[(1S)-5-[2-amino-3-(2-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-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (PubChem CID 143318620) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[1-[(1S)-5-[2-amino-3-(2-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-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• PubChem CID: 143318620
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: 3-[1-[(1S)-5-[2-amino-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
• SMILES: CC1CCCN1C(=O)C(N)CN1C[C@@H]2CC1C(=O)N2C(C)c1cccc(C(N)=O)c1
• InChI: InChI=1S/C22H31N5O3/c1-13-5-4-8-26(13)21(29)18(23)12-25-11-17-10-19(25)22(30)27(17)14(2)15-6-3-7-16(9-15)20(24)28/h3,6-7,9,13-14,17-19H,4-5,8,10-12,23H2,1-2H3,(H2,24,28)/t13?,14?,17-,18?,19?/m0/s1
• InChIKey: LDQYSXLYFFOZDY-BRGMLXMMSA-N
• XLogP: 0.47
• TPSA: 112.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-5-[2-amino-3-(2-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-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide (CID 143318620) is 3-[1-[(1S)-5-[2-amino-3-(2-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-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-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide is CC1CCCN1C(=O)C(N)CN1C[C@@H]2CC1C(=O)N2C(C)c1cccc(C(N)=O)c1.

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

The InChIKey is LDQYSXLYFFOZDY-BRGMLXMMSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-13-5-4-8-26(13)21(29)18(23)12-25-11-17-10-19(25)22(30)27(17)14(2)15-6-3-7-16(9-15)20(24)28/h3,6-7,9,13-14,17-19H,4-5,8,10-12,23H2,1-2H3,(H2,24,28)/t13?,14?,17-,18?,19?/m0/s1.

What are the key properties of 3-[1-[(1S)-5-[2-amino-3-(2-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-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide has a molecular weight of 413.52 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1S)-5-[2-amino-3-(2-methylpyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide is sourced from PubChem (CID 143318620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).