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

C33H50N6O7 — CID 170265466

IUPAC6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C33H50N6O7/c1-22(2)18-34-28(42)20-37-31(45)25(16-23-12-8-6-9-13-23)38-29(43)21-36-27(41)19-35-26(40)14-10-7-11-15-39-30(44)17-24(32(39)46)33(3,4)5/h6,8-9,12-13,22,24-25H,7,10-11,14-21H2,1-5H3,(H,34,42)(H,35,40)(H,36,41)(H,37,45)(H,38,43)/t24?,25-/m0/s1
InChIKeyQSYUNLDCZKLKNL-BBMPLOMVSA-N
MW642.80 g/mol
LogP0.82
Rot. Bonds18

About 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 170265466) has the molecular formula C33H50N6O7 and a molecular weight of 642.80 g/mol. Its IUPAC name is 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
PubChem CID170265466
Molecular FormulaC33H50N6O7
Molecular Weight642.80 g/mol
Exact Mass642.37
IUPAC Name6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
SMILESCC(C)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O
InChIInChI=1S/C33H50N6O7/c1-22(2)18-34-28(42)20-37-31(45)25(16-23-12-8-6-9-13-23)38-29(43)21-36-27(41)19-35-26(40)14-10-7-11-15-39-30(44)17-24(32(39)46)33(3,4)5/h6,8-9,12-13,22,24-25H,7,10-11,14-21H2,1-5H3,(H,34,42)(H,35,40)(H,36,41)(H,37,45)(H,38,43)/t24?,25-/m0/s1
InChIKeyQSYUNLDCZKLKNL-BBMPLOMVSA-N
XLogP0.82
TPSA182.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.80
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide with MolForge

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Related Compounds

6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[1-[[2-(2,2-dimethylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 177087448
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
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
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-[[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170038712
N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 163910303
2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
CID 167240362
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
(2S)-2-[1-[[2-[[(Z)-8-(5-ethenylidene-2-oxo-3-propan-2-ylpyrrolidin-1-yl)oct-2-en-3-yl]amino]acetyl]amino]buta-2,3-dien-2-ylamino]-N-[(Z)-2-(2-methylpropylamino)but-2-enyl]-3-phenylpropanamide;molecular hydrogen
CID 178037206
1-aminoethyl (2S)-5-[[(4S)-4-[[2-[[[2-[[(2S)-2-[[2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetyl]amino]oct-7-enyl]amino]-2-ethyl-2-hydroxy-5-oxopentanoate
CID 155374601
ethane;2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]-N-[2-(methylamino)-2-oxoethyl]-3-phenylpropanamide;N-[2-[[2-[[1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanal
CID 166119306

Frequently Asked Questions

What is the IUPAC name of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 170265466) is 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-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-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is CC(C)CNC(=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-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?
The InChIKey is QSYUNLDCZKLKNL-BBMPLOMVSA-N. The full InChI is InChI=1S/C33H50N6O7/c1-22(2)18-34-28(42)20-37-31(45)25(16-23-12-8-6-9-13-23)38-29(43)21-36-27(41)19-35-26(40)14-10-7-11-15-39-30(44)17-24(32(39)46)33(3,4)5/h6,8-9,12-13,22,24-25H,7,10-11,14-21H2,1-5H3,(H,34,42)(H,35,40)(H,36,41)(H,37,45)(H,38,43)/t24?,25-/m0/s1.
What are the key properties of 6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 642.80 g/mol, XLogP of 0.82, 18 rotatable bonds, 5 hydrogen bond donors, and 7 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-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 170265466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).