[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate

C40H45N11O13 — CID 176999550

IUPAC[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate
SMILESC#C[C@H](NC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N2CC(=O)C[C@@H]2C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](Nc3ncnc4nc[nH]c34)O[C@H]2CO)cc1
InChIInChI=1S/C40H45N11O13/c1-4-23(46-38(61)29(19(2)3)47-26(54)11-12-50-27(55)9-10-28(50)56)36(59)45-21-7-5-20(6-8-21)16-63-40(62)51-14-22(53)13-24(51)37(60)48-30-25(15-52)64-39(33(58)32(30)57)49-35-31-34(42-17-41-31)43-18-44-35/h1,5-10,17-19,23-25,29-30,32-33,39,52,57-58H,11-16H2,2-3H3,(H,45,59)(H,46,61)(H,47,54)(H,48,60)(H2,41,42,43,44,49)/t23-,24+,25-,29-,30-,32+,33-,39-/m0/s1
InChIKeyYLUSBQFJXPIZGV-OLQQZKNWSA-N
MW887.86 g/mol
LogP-2.82
Rot. Bonds16

About [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate (PubChem CID 176999550) has the molecular formula C40H45N11O13 and a molecular weight of 887.86 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate
PubChem CID176999550
Molecular FormulaC40H45N11O13
Molecular Weight887.86 g/mol
Exact Mass887.32
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate
SMILESC#C[C@H](NC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N2CC(=O)C[C@@H]2C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](Nc3ncnc4nc[nH]c34)O[C@H]2CO)cc1
InChIInChI=1S/C40H45N11O13/c1-4-23(46-38(61)29(19(2)3)47-26(54)11-12-50-27(55)9-10-28(50)56)36(59)45-21-7-5-20(6-8-21)16-63-40(62)51-14-22(53)13-24(51)37(60)48-30-25(15-52)64-39(33(58)32(30)57)49-35-31-34(42-17-41-31)43-18-44-35/h1,5-10,17-19,23-25,29-30,32-33,39,52,57-58H,11-16H2,2-3H3,(H,45,59)(H,46,61)(H,47,54)(H,48,60)(H2,41,42,43,44,49)/t23-,24+,25-,29-,30-,32+,33-,39-/m0/s1
InChIKeyYLUSBQFJXPIZGV-OLQQZKNWSA-N
XLogP-2.82
TPSA336.80 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.86
LogP ≤ 5-2.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 176999211
(2S)-N-[(2S)-1-[[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanamide
CID 176999124
[4-[[(2S)-2-[[(2S)-2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2R,3S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate
CID 176999243
[4-[[(2S)-2-[[(2S)-2-[3-[3-(3-iodohexan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[(2R)-1-[[(2R,3R,4R,5S,6S)-6-[(8-hexan-2-yl-7H-purin-6-yl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 176999244
[4-[[(2S)-2-[[(2S)-2-[3-[3-(3-iodoheptan-3-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[5-[[(2R,3R,4R,5S,6S)-6-[[8-(5-ethyl-2-methylhept-2-enyl)-7H-purin-6-yl]amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-5-oxopentyl]carbamate
CID 176999596
(2S,3R)-2-amino-N-[(2R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]-3-(4-hydroxyphenyl)butanamide
CID 176999426
N-[2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]hexadecanamide
CID 21144716
[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
[4-[[(2S)-2-[[(2S)-2-[3-[3-(4-iodoheptan-4-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-methyl-6-[[6-(6-methylhepta-1,5-dien-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 176999007
[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
[4-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate;[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(3R,4R,5S,6R)-5-fluoro-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 163846973
[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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate (CID 176999550) is [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate is C#C[C@H](NC(=O)[C@@H](NC(=O)CCN1C(=O)C=CC1=O)C(C)C)C(=O)Nc1ccc(COC(=O)N2CC(=O)C[C@@H]2C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](Nc3ncnc4nc[nH]c34)O[C@H]2CO)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate?
The InChIKey is YLUSBQFJXPIZGV-OLQQZKNWSA-N. The full InChI is InChI=1S/C40H45N11O13/c1-4-23(46-38(61)29(19(2)3)47-26(54)11-12-50-27(55)9-10-28(50)56)36(59)45-21-7-5-20(6-8-21)16-63-40(62)51-14-22(53)13-24(51)37(60)48-30-25(15-52)64-39(33(58)32(30)57)49-35-31-34(42-17-41-31)43-18-44-35/h1,5-10,17-19,23-25,29-30,32-33,39,52,57-58H,11-16H2,2-3H3,(H,45,59)(H,46,61)(H,47,54)(H,48,60)(H2,41,42,43,44,49)/t23-,24+,25-,29-,30-,32+,33-,39-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate?
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 887.86 g/mol, XLogP of -2.82, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]but-3-ynoyl]amino]phenyl]methyl (2R)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 176999550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).