[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate

C35H49N3O7 — CID 158405138

IUPAC[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
SMILESCC(C)[C@H](CC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C35H49N3O7/c1-22(2)28(19-29(39)26-11-7-24(8-12-26)20-38-30(40)15-16-31(38)41)34(44)36-23(3)33(43)37-27-13-9-25(10-14-27)21-45-32(42)17-18-35(4,5)6/h9-10,13-16,22-24,26,28H,7-8,11-12,17-21H2,1-6H3,(H,36,44)(H,37,43)/t23-,24?,26?,28-/m0/s1
InChIKeyGYPBTQBXSWSZNX-UROIMWLLSA-N
MW623.79 g/mol
LogP4.96
Rot. Bonds14

About [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate

[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate (PubChem CID 158405138) has the molecular formula C35H49N3O7 and a molecular weight of 623.79 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
PubChem CID158405138
Molecular FormulaC35H49N3O7
Molecular Weight623.79 g/mol
Exact Mass623.36
IUPAC Name[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
SMILESCC(C)[C@H](CC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C35H49N3O7/c1-22(2)28(19-29(39)26-11-7-24(8-12-26)20-38-30(40)15-16-31(38)41)34(44)36-23(3)33(43)37-27-13-9-25(10-14-27)21-45-32(42)17-18-35(4,5)6/h9-10,13-16,22-24,26,28H,7-8,11-12,17-21H2,1-6H3,(H,36,44)(H,37,43)/t23-,24?,26?,28-/m0/s1
InChIKeyGYPBTQBXSWSZNX-UROIMWLLSA-N
XLogP4.96
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.79
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
CID 160917326
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177822
(5S)-5-[[(2S)-1-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-1-oxopropan-2-yl]carbamoyl]-1-(2,5-dioxopyrrol-1-yl)-6-methyl-3-oxoheptane-2-sulfonic acid
CID 161200256
3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid
CID 168747554
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylbutanoate
CID 138640882
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
CID 155582339
N-[1-[[1-[4-(3,3-dimethylbut-1-en-2-yloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156868975
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
3-[[1-[[(2S)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
CID 138640884
3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide
CID 156518309
tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate
CID 171818350

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate (CID 158405138) is [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate is CC(C)[C@H](CC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CCC(C)(C)C)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
The InChIKey is GYPBTQBXSWSZNX-UROIMWLLSA-N. The full InChI is InChI=1S/C35H49N3O7/c1-22(2)28(19-29(39)26-11-7-24(8-12-26)20-38-30(40)15-16-31(38)41)34(44)36-23(3)33(43)37-27-13-9-25(10-14-27)21-45-32(42)17-18-35(4,5)6/h9-10,13-16,22-24,26,28H,7-8,11-12,17-21H2,1-6H3,(H,36,44)(H,37,43)/t23-,24?,26?,28-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate has a molecular weight of 623.79 g/mol, XLogP of 4.96, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate is sourced from PubChem (CID 158405138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).