tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane

C27H50N6O5 — CID 177039172

About tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane

tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane (PubChem CID 177039172) has the molecular formula C27H50N6O5 and a molecular weight of 538.73 g/mol. Its IUPAC name is tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane.

Molecular Properties

• Compound Name: tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane
• PubChem CID: 177039172
• Molecular Formula: C27H50N6O5
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.38
• IUPAC Name: tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane
• SMILES: CC(C)(C)OC(=O)NCC=O.CCC.CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC)cc1CNC
• InChI: InChI=1S/C17H29N5O2.C7H13NO3.C3H8/c1-4-12-7-8-14(10-13(12)11-19-2)22-16(23)15(20-3)6-5-9-21-17(18)24;1-7(2,3)11-6(10)8-4-5-9;1-3-2/h7-8,10,15,19-20H,4-6,9,11H2,1-3H3,(H,22,23)(H3,18,21,24);5H,4H2,1-3H3,(H,8,10);3H2,1-2H3/t15-;;/m0../s1
• InChIKey: FAUFYMNLNHEKDC-CKUXDGONSA-N
• XLogP: 3.07
• TPSA: 163.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane?

The IUPAC name of tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane (CID 177039172) is tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane.

What is the SMILES notation for tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane?

The canonical SMILES for tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane is CC(C)(C)OC(=O)NCC=O.CCC.CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC)cc1CNC.

What is the InChIKey of tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane?

The InChIKey is FAUFYMNLNHEKDC-CKUXDGONSA-N. The full InChI is InChI=1S/C17H29N5O2.C7H13NO3.C3H8/c1-4-12-7-8-14(10-13(12)11-19-2)22-16(23)15(20-3)6-5-9-21-17(18)24;1-7(2,3)11-6(10)8-4-5-9;1-3-2/h7-8,10,15,19-20H,4-6,9,11H2,1-3H3,(H,22,23)(H3,18,21,24);5H,4H2,1-3H3,(H,8,10);3H2,1-2H3/t15-;;/m0../s1.

What are the key properties of tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane?

tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane has a molecular weight of 538.73 g/mol, XLogP of 3.07, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-oxoethyl)carbamate;(2S)-5-(carbamoylamino)-N-[4-ethyl-3-(methylaminomethyl)phenyl]-2-(methylamino)pentanamide;propane is sourced from PubChem (CID 177039172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).