6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

C36H54N6O9 — CID 166850160

IUPAC6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)(C)C(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C36H54N6O9/c1-35(2,3)25-18-32(48)42(34(25)50)16-12-8-11-15-28(44)37-19-29(45)38-21-31(47)41-26(17-24-13-9-7-10-14-24)33(49)39-20-30(46)40-23-51-22-27(43)36(4,5)6/h7,9-10,13-14,25-26H,8,11-12,15-23H2,1-6H3,(H,37,44)(H,38,45)(H,39,49)(H,40,46)(H,41,47)/t25?,26-/m0/s1
InChIKeyGTFMXICWVGCZQN-AMVUTOCUSA-N
MW714.86 g/mol
LogP0.75
Rot. Bonds20

About 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-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-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 166850160) has the molecular formula C36H54N6O9 and a molecular weight of 714.86 g/mol. Its IUPAC name is 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound Name6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
PubChem CID166850160
Molecular FormulaC36H54N6O9
Molecular Weight714.86 g/mol
Exact Mass714.40
IUPAC Name6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)(C)C(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C36H54N6O9/c1-35(2,3)25-18-32(48)42(34(25)50)16-12-8-11-15-28(44)37-19-29(45)38-21-31(47)41-26(17-24-13-9-7-10-14-24)33(49)39-20-30(46)40-23-51-22-27(43)36(4,5)6/h7,9-10,13-14,25-26H,8,11-12,15-23H2,1-6H3,(H,37,44)(H,38,45)(H,39,49)(H,40,46)(H,41,47)/t25?,26-/m0/s1
InChIKeyGTFMXICWVGCZQN-AMVUTOCUSA-N
XLogP0.75
TPSA209.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.86
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-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-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 166850160) is 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-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-[(3,3-dimethyl-2-oxobutoxy)methylamino]-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-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is CC(C)(C)C(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O.
What is the InChIKey of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?
The InChIKey is GTFMXICWVGCZQN-AMVUTOCUSA-N. The full InChI is InChI=1S/C36H54N6O9/c1-35(2,3)25-18-32(48)42(34(25)50)16-12-8-11-15-28(44)37-19-29(45)38-21-31(47)41-26(17-24-13-9-7-10-14-24)33(49)39-20-30(46)40-23-51-22-27(43)36(4,5)6/h7,9-10,13-14,25-26H,8,11-12,15-23H2,1-6H3,(H,37,44)(H,38,45)(H,39,49)(H,40,46)(H,41,47)/t25?,26-/m0/s1.
What are the key properties of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[(3,3-dimethyl-2-oxobutoxy)methylamino]-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-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 714.86 g/mol, XLogP of 0.75, 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-[(3,3-dimethyl-2-oxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 166850160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).