[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

C34H46N6O8 — CID 122551422

IUPAC[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C1CN[C@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1
InChIInChI=1S/C34H46N6O8/c1-21(2)30(38-27(41)8-6-5-7-15-39-28(42)13-14-29(39)43)32(45)36-23(4)31(44)37-25-11-9-24(10-12-25)20-48-34(46)40-16-17-47-33(40)26-18-22(3)19-35-26/h9-14,21,23,26,30,33,35H,3,5-8,15-20H2,1-2,4H3,(H,36,45)(H,37,44)(H,38,41)/t23-,26-,30-,33?/m0/s1
InChIKeyZTOGNXNRJCVIEO-WXMJLLRISA-N
MW666.78 g/mol
LogP1.97
Rot. Bonds15

About [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate

[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 122551422) has the molecular formula C34H46N6O8 and a molecular weight of 666.78 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID122551422
Molecular FormulaC34H46N6O8
Molecular Weight666.78 g/mol
Exact Mass666.34
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=C1CN[C@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1
InChIInChI=1S/C34H46N6O8/c1-21(2)30(38-27(41)8-6-5-7-15-39-28(42)13-14-29(39)43)32(45)36-23(4)31(44)37-25-11-9-24(10-12-25)20-48-34(46)40-16-17-47-33(40)26-18-22(3)19-35-26/h9-14,21,23,26,30,33,35H,3,5-8,15-20H2,1-2,4H3,(H,36,45)(H,37,44)(H,38,41)/t23-,26-,30-,33?/m0/s1
InChIKeyZTOGNXNRJCVIEO-WXMJLLRISA-N
XLogP1.97
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
CID 131977435
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-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 67121027
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
(4S)-5-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-4-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 129177868
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate
CID 123590498
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779
2-[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-N-methoxycarbonylanilino]acetic acid
CID 155286808
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-N-[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 176621814

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate (CID 122551422) is [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is C=C1CN[C@H](C2OCCN2C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZTOGNXNRJCVIEO-WXMJLLRISA-N. The full InChI is InChI=1S/C34H46N6O8/c1-21(2)30(38-27(41)8-6-5-7-15-39-28(42)13-14-29(39)43)32(45)36-23(4)31(44)37-25-11-9-24(10-12-25)20-48-34(46)40-16-17-47-33(40)26-18-22(3)19-35-26/h9-14,21,23,26,30,33,35H,3,5-8,15-20H2,1-2,4H3,(H,36,45)(H,37,44)(H,38,41)/t23-,26-,30-,33?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate?
[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 666.78 g/mol, XLogP of 1.97, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidenepyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 122551422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).