(4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid

C33H47N5O10 — CID 167423109

IUPAC(4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid
SMILES[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)CC(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C33H47N5O10/c1-19(2)15-25(36-26(40)13-14-38-27(41)16-23(32(38)47)33(4,5)6)31(46)34-20(3)29(44)37-24(11-12-28(42)43)30(45)35-22-9-7-21(8-10-22)17-48-18-39/h7-10,18-20,23-25H,11-17H2,1-6H3,(H,34,46)(H,35,45)(H,36,40)(H,37,44)(H,42,43)/t20-,23?,24-,25+/m0/s1/i18D
InChIKeyBGTVACFXZYWRGA-VSWRYJFBSA-N
MW674.77 g/mol
LogP1.49
Rot. Bonds17

About (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid (PubChem CID 167423109) has the molecular formula C33H47N5O10 and a molecular weight of 674.77 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid
PubChem CID167423109
Molecular FormulaC33H47N5O10
Molecular Weight674.77 g/mol
Exact Mass674.34
IUPAC Name(4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid
SMILES[2H]C(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)CC(C(C)(C)C)C2=O)cc1
InChIInChI=1S/C33H47N5O10/c1-19(2)15-25(36-26(40)13-14-38-27(41)16-23(32(38)47)33(4,5)6)31(46)34-20(3)29(44)37-24(11-12-28(42)43)30(45)35-22-9-7-21(8-10-22)17-48-18-39/h7-10,18-20,23-25H,11-17H2,1-6H3,(H,34,46)(H,35,45)(H,36,40)(H,37,44)(H,42,43)/t20-,23?,24-,25+/m0/s1/i18D
InChIKeyBGTVACFXZYWRGA-VSWRYJFBSA-N
XLogP1.49
TPSA217.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.77
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid with MolForge

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Related Compounds

[4-[[2-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 175618650
(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 175618127
[4-[[(2S)-2-[[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-(3,3-dimethylbutyl)carbamate
CID 134403287
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 175618109
(2S)-N-[(2S)-1-[4-(aminomethyl)anilino]-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 162518866
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 122551507
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl deuterioformate
CID 165072089
ethane;N-[1-(4-ethylanilino)-1-oxopropan-2-yl]-3-methyl-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]butanamide
CID 176998929
[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-6-iodohexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 177069162
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177822
[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
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid (CID 167423109) is (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid is [2H]C(=O)OCc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)CC(C(C)(C)C)C2=O)cc1.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid?
The InChIKey is BGTVACFXZYWRGA-VSWRYJFBSA-N. The full InChI is InChI=1S/C33H47N5O10/c1-19(2)15-25(36-26(40)13-14-38-27(41)16-23(32(38)47)33(4,5)6)31(46)34-20(3)29(44)37-24(11-12-28(42)43)30(45)35-22-9-7-21(8-10-22)17-48-18-39/h7-10,18-20,23-25H,11-17H2,1-6H3,(H,34,46)(H,35,45)(H,36,40)(H,37,44)(H,42,43)/t20-,23?,24-,25+/m0/s1/i18D.
What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid has a molecular weight of 674.77 g/mol, XLogP of 1.49, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2R)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[4-(deuteriocarbonyloxymethyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 167423109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).