6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

C39H58N6O9 — CID 162477743

About 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 162477743) has the molecular formula C39H58N6O9 and a molecular weight of 754.93 g/mol. Its IUPAC name is 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 162477743
• Molecular Formula: C39H58N6O9
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.43
• IUPAC Name: 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• SMILES: CC(C)(C)C(=O)C1(OCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)CC(C(C)(C)C)C2=O)CCC1
• InChI: InChI=1S/C39H58N6O9/c1-37(2,3)27-21-33(50)45(35(27)52)19-12-8-11-16-29(46)40-22-30(47)41-24-32(49)44-28(20-26-14-9-7-10-15-26)34(51)42-23-31(48)43-25-54-39(17-13-18-39)36(53)38(4,5)6/h7,9-10,14-15,27-28H,8,11-13,16-25H2,1-6H3,(H,40,46)(H,41,47)(H,42,51)(H,43,48)(H,44,49)/t27?,28-/m0/s1
• InChIKey: KQXDJOXESMGPAT-CPRJBALCSA-N
• XLogP: 1.67
• TPSA: 209.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 162477743) is 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is CC(C)(C)C(=O)C1(OCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)CC(C(C)(C)C)C2=O)CCC1.

What is the InChIKey of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The InChIKey is KQXDJOXESMGPAT-CPRJBALCSA-N. The full InChI is InChI=1S/C39H58N6O9/c1-37(2,3)27-21-33(50)45(35(27)52)19-12-8-11-16-29(46)40-22-30(47)41-24-32(49)44-28(20-26-14-9-7-10-15-26)34(51)42-23-31(48)43-25-54-39(17-13-18-39)36(53)38(4,5)6/h7,9-10,14-15,27-28H,8,11-13,16-25H2,1-6H3,(H,40,46)(H,41,47)(H,42,51)(H,43,48)(H,44,49)/t27?,28-/m0/s1.

What are the key properties of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 754.93 g/mol, XLogP of 1.67, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[1-(2,2-dimethylpropanoyl)cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 162477743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).