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

C32H51N5O5 — CID 155024787

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

tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 155024787) has the molecular formula C32H51N5O5 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 155024787
• Molecular Formula: C32H51N5O5
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.39
• IUPAC Name: tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate
• SMILES: CCC(=O)NC(Cc1ccc(CNC(=O)C(NC(=O)OC(C)(C)C)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C32H51N5O5/c1-6-27(38)34-26(30(40)37-19-17-36(5)18-20-37)21-23-13-15-24(16-14-23)22-33-29(39)28(25-11-9-7-8-10-12-25)35-31(41)42-32(2,3)4/h13-16,25-26,28H,6-12,17-22H2,1-5H3,(H,33,39)(H,34,38)(H,35,41)
• InChIKey: LGRLPJJJLKPCDD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	3.38
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-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate (CID 155024787) is tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate is CCC(=O)NC(Cc1ccc(CNC(=O)C(NC(=O)OC(C)(C)C)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1.

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

The InChIKey is LGRLPJJJLKPCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O5/c1-6-27(38)34-26(30(40)37-19-17-36(5)18-20-37)21-23-13-15-24(16-14-23)22-33-29(39)28(25-11-9-7-8-10-12-25)35-31(41)42-32(2,3)4/h13-16,25-26,28H,6-12,17-22H2,1-5H3,(H,33,39)(H,34,38)(H,35,41).

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

tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 3.38, 10 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-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 155024787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).