[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

C33H50N4O7 — CID 126495797

IUPAC[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCCC(C)(C)C1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)NCC(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)C1=O
InChIInChI=1S/C33H50N4O7/c1-8-33(6,7)25-18-28(40)37(31(25)42)17-11-9-10-12-26(38)36-29(21(2)3)30(41)34-19-27(39)35-24-15-13-23(14-16-24)20-44-32(43)22(4)5/h13-16,21-22,25,29H,8-12,17-20H2,1-7H3,(H,34,41)(H,35,39)(H,36,38)/t25?,29-/m0/s1
InChIKeyJVXHNFAEWPIMEL-QFCCLOIZSA-N
MW614.78 g/mol
LogP3.95
Rot. Bonds17

About [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 126495797) has the molecular formula C33H50N4O7 and a molecular weight of 614.78 g/mol. Its IUPAC name is [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
PubChem CID126495797
Molecular FormulaC33H50N4O7
Molecular Weight614.78 g/mol
Exact Mass614.37
IUPAC Name[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate
SMILESCCC(C)(C)C1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)NCC(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)C1=O
InChIInChI=1S/C33H50N4O7/c1-8-33(6,7)25-18-28(40)37(31(25)42)17-11-9-10-12-26(38)36-29(21(2)3)30(41)34-19-27(39)35-24-15-13-23(14-16-24)20-44-32(43)22(4)5/h13-16,21-22,25,29H,8-12,17-20H2,1-7H3,(H,34,41)(H,35,39)(H,36,38)/t25?,29-/m0/s1
InChIKeyJVXHNFAEWPIMEL-QFCCLOIZSA-N
XLogP3.95
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

[4-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 171833843
acetylene;[4-[[2-[[2-[6-[2,5-dioxo-3-(3-sulfanylpentan-3-yl)pyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane;propylurea
CID 143794782
[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
CID 145415979
[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
CID 144752527
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
[4-[[2-[[3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate;propylurea
CID 178093676
2-[1-[[1-[6-[[(2S)-1-[[2-[4-(2-aminoethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetic acid
CID 144663687
ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
CID 145381703
ethane;[4-[[2-[[3-hydroxy-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]propanoyl]amino]acetyl]amino]phenyl]methyl acetate;2-methylpropane
CID 145381753
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
CID 163250586
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 130292942
[4-[[2-[[2-[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl acetate;ethane
CID 177358892

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
The IUPAC name of [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate (CID 126495797) is [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate.
What is the SMILES notation for [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
The canonical SMILES for [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is CCC(C)(C)C1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)NCC(=O)Nc2ccc(COC(=O)C(C)C)cc2)C(C)C)C1=O.
What is the InChIKey of [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
The InChIKey is JVXHNFAEWPIMEL-QFCCLOIZSA-N. The full InChI is InChI=1S/C33H50N4O7/c1-8-33(6,7)25-18-28(40)37(31(25)42)17-11-9-10-12-26(38)36-29(21(2)3)30(41)34-19-27(39)35-24-15-13-23(14-16-24)20-44-32(43)22(4)5/h13-16,21-22,25,29H,8-12,17-20H2,1-7H3,(H,34,41)(H,35,39)(H,36,38)/t25?,29-/m0/s1.
What are the key properties of [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate?
[4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 614.78 g/mol, XLogP of 3.95, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[(2S)-3-methyl-2-[6-[3-(2-methylbutan-2-yl)-2,5-dioxopyrrolidin-1-yl]hexanoylamino]butanoyl]amino]acetyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 126495797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).