[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

C47H66IN11O13 — CID 176999243

IUPAC[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
SMILESCCCCC(I)(CC)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N3CC[C@H](OC)[C@@H]3C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc[nH]c45)O[C@H]3CO)cc2)C(C)C)C1=O
InChIInChI=1S/C47H66IN11O13/c1-7-9-16-47(48,8-2)28-19-32(62)58(45(28)68)18-15-31(61)55-33(24(3)4)42(66)53-25(5)41(65)54-27-12-10-26(11-13-27)21-71-46(69)59-17-14-29(70-6)36(59)43(67)56-34-30(20-60)72-44(38(64)37(34)63)57-40-35-39(50-22-49-35)51-23-52-40/h10-13,22-25,28-30,33-34,36-38,44,60,63-64H,7-9,14-21H2,1-6H3,(H,53,66)(H,54,65)(H,55,61)(H,56,67)(H2,49,50,51,52,57)/t25-,28?,29-,30-,33-,34-,36+,37+,38-,44-,47?/m0/s1
InChIKeyRHPRSDMSOKLFID-CKQAUTTLSA-N
MW1120.01 g/mol
LogP1.24
Rot. Bonds22

About [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

[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 (PubChem CID 176999243) has the molecular formula C47H66IN11O13 and a molecular weight of 1120.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176999243
Molecular FormulaC47H66IN11O13
Molecular Weight1120.01 g/mol
Exact Mass1119.39
IUPAC Name[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
SMILESCCCCC(I)(CC)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N3CC[C@H](OC)[C@@H]3C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc[nH]c45)O[C@H]3CO)cc2)C(C)C)C1=O
InChIInChI=1S/C47H66IN11O13/c1-7-9-16-47(48,8-2)28-19-32(62)58(45(28)68)18-15-31(61)55-33(24(3)4)42(66)53-25(5)41(65)54-27-12-10-26(11-13-27)21-71-46(69)59-17-14-29(70-6)36(59)43(67)56-34-30(20-60)72-44(38(64)37(34)63)57-40-35-39(50-22-49-35)51-23-52-40/h10-13,22-25,28-30,33-34,36-38,44,60,63-64H,7-9,14-21H2,1-6H3,(H,53,66)(H,54,65)(H,55,61)(H,56,67)(H2,49,50,51,52,57)/t25-,28?,29-,30-,33-,34-,36+,37+,38-,44-,47?/m0/s1
InChIKeyRHPRSDMSOKLFID-CKQAUTTLSA-N
XLogP1.24
TPSA328.96 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.01
LogP ≤ 51.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [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 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
[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
[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
(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-(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
(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
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-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl propanoate
CID 177177499
(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
[4-[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl acetate;ethane
CID 176999444

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC(I)(CC)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N3CC[C@H](OC)[C@@H]3C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc[nH]c45)O[C@H]3CO)cc2)C(C)C)C1=O.
What is the InChIKey of [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?
The InChIKey is RHPRSDMSOKLFID-CKQAUTTLSA-N. The full InChI is InChI=1S/C47H66IN11O13/c1-7-9-16-47(48,8-2)28-19-32(62)58(45(28)68)18-15-31(61)55-33(24(3)4)42(66)53-25(5)41(65)54-27-12-10-26(11-13-27)21-71-46(69)59-17-14-29(70-6)36(59)43(67)56-34-30(20-60)72-44(38(64)37(34)63)57-40-35-39(50-22-49-35)51-23-52-40/h10-13,22-25,28-30,33-34,36-38,44,60,63-64H,7-9,14-21H2,1-6H3,(H,53,66)(H,54,65)(H,55,61)(H,56,67)(H2,49,50,51,52,57)/t25-,28?,29-,30-,33-,34-,36+,37+,38-,44-,47?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1120.01 g/mol, XLogP of 1.24, 22 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-[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 is sourced from PubChem (CID 176999243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).