(2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide

C27H42FN5O3 — CID 154677434

About (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide

(2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide (PubChem CID 154677434) has the molecular formula C27H42FN5O3 and a molecular weight of 503.66 g/mol. Its IUPAC name is (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide
• PubChem CID: 154677434
• Molecular Formula: C27H42FN5O3
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.33
• IUPAC Name: (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@](C)(N)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C27H42FN5O3/c1-4-24(34)30-23(25(35)33-15-13-32(3)14-16-33)18-19-11-12-22(21(28)17-19)31-26(36)27(2,29)20-9-7-5-6-8-10-20/h11-12,17,20,23H,4-10,13-16,18,29H2,1-3H3,(H,30,34)(H,31,36)/t23-,27-/m1/s1
• InChIKey: XKPWZBRLTOTXIU-YIXXDRMTSA-N
• XLogP: 2.66
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide?

The IUPAC name of (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide (CID 154677434) is (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide.

What is the SMILES notation for (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide?

The canonical SMILES for (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@](C)(N)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.

What is the InChIKey of (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide?

The InChIKey is XKPWZBRLTOTXIU-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H42FN5O3/c1-4-24(34)30-23(25(35)33-15-13-32(3)14-16-33)18-19-11-12-22(21(28)17-19)31-26(36)27(2,29)20-9-7-5-6-8-10-20/h11-12,17,20,23H,4-10,13-16,18,29H2,1-3H3,(H,30,34)(H,31,36)/t23-,27-/m1/s1.

What are the key properties of (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide?

(2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide has a molecular weight of 503.66 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-cycloheptyl-N-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]propanamide is sourced from PubChem (CID 154677434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).