tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate

C31H48FN5O5 — CID 155024937

About tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate (PubChem CID 155024937) has the molecular formula C31H48FN5O5 and a molecular weight of 589.75 g/mol. Its IUPAC name is tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 155024937
• Molecular Formula: C31H48FN5O5
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.36
• IUPAC Name: tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
• SMILES: CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C31H48FN5O5/c1-6-26(38)33-25(29(40)37-17-15-36(5)16-18-37)20-21-13-14-24(23(32)19-21)34-28(39)27(22-11-9-7-8-10-12-22)35-30(41)42-31(2,3)4/h13-14,19,22,25,27H,6-12,15-18,20H2,1-5H3,(H,33,38)(H,34,39)(H,35,41)
• InChIKey: AOOINJHEBDCYEX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate (CID 155024937) is tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate is CCC(=O)NC(Cc1ccc(NC(=O)C(NC(=O)OC(C)(C)C)C2CCCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.

What is the InChIKey of tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate?

The InChIKey is AOOINJHEBDCYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FN5O5/c1-6-26(38)33-25(29(40)37-17-15-36(5)16-18-37)20-21-13-14-24(23(32)19-21)34-28(39)27(22-11-9-7-8-10-12-22)35-30(41)42-31(2,3)4/h13-14,19,22,25,27H,6-12,15-18,20H2,1-5H3,(H,33,38)(H,34,39)(H,35,41).

What are the key properties of tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate?

tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 589.75 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155024937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).