[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

C56H84IN11O12 — CID 176999596

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 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
SMILESCCCCC(I)(CC)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)NCCCCC(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc(CC(C)=CCC(CC)CC)[nH]c45)O[C@H]3CO)cc2)C(C)C)C1=O
InChIInChI=1S/C56H84IN11O12/c1-9-13-24-56(57,12-4)38-28-43(72)68(54(38)77)26-23-42(71)65-44(32(5)6)52(76)61-34(8)51(75)62-37-21-19-36(20-22-37)30-79-55(78)58-25-15-14-16-41(70)66-45-39(29-69)80-53(48(74)47(45)73)67-50-46-49(59-31-60-50)64-40(63-46)27-33(7)17-18-35(10-2)11-3/h17,19-22,31-32,34-35,38-39,44-45,47-48,53,69,73-74H,9-16,18,23-30H2,1-8H3,(H,58,78)(H,61,76)(H,62,75)(H,65,71)(H,66,70)(H2,59,60,63,64,67)/t34-,38?,39-,44-,45-,47+,48-,53-,56?/m0/s1
InChIKeyLZUDLJHUBZDTEK-LNOKOBEJSA-N
MW1230.26 g/mol
LogP5.22
Rot. Bonds31

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 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

[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 (PubChem CID 176999596) has the molecular formula C56H84IN11O12 and a molecular weight of 1230.26 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 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.

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 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
PubChem CID176999596
Molecular FormulaC56H84IN11O12
Molecular Weight1230.26 g/mol
Exact Mass1229.53
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 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
SMILESCCCCC(I)(CC)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)NCCCCC(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc(CC(C)=CCC(CC)CC)[nH]c45)O[C@H]3CO)cc2)C(C)C)C1=O
InChIInChI=1S/C56H84IN11O12/c1-9-13-24-56(57,12-4)38-28-43(72)68(54(38)77)26-23-42(71)65-44(32(5)6)52(76)61-34(8)51(75)62-37-21-19-36(20-22-37)30-79-55(78)58-25-15-14-16-41(70)66-45-39(29-69)80-53(48(74)47(45)73)67-50-46-49(59-31-60-50)64-40(63-46)27-33(7)17-18-35(10-2)11-3/h17,19-22,31-32,34-35,38-39,44-45,47-48,53,69,73-74H,9-16,18,23-30H2,1-8H3,(H,58,78)(H,61,76)(H,62,75)(H,65,71)(H,66,70)(H2,59,60,63,64,67)/t34-,38?,39-,44-,45-,47+,48-,53-,56?/m0/s1
InChIKeyLZUDLJHUBZDTEK-LNOKOBEJSA-N
XLogP5.22
TPSA328.52 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.26
LogP ≤ 55.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 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 with MolForge

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Related Compounds

[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 (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-(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-(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-[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-[[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
[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
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 162091318
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-[[5-(carbamoylamino)-2-[[2-[6-(2-methoxy-5-oxopyrrolidin-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
CID 153377185
[4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate
CID 176948646

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 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?
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 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) 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 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.
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 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?
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 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 is CCCCC(I)(CC)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)NCCCCC(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc(CC(C)=CCC(CC)CC)[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 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?
The InChIKey is LZUDLJHUBZDTEK-LNOKOBEJSA-N. The full InChI is InChI=1S/C56H84IN11O12/c1-9-13-24-56(57,12-4)38-28-43(72)68(54(38)77)26-23-42(71)65-44(32(5)6)52(76)61-34(8)51(75)62-37-21-19-36(20-22-37)30-79-55(78)58-25-15-14-16-41(70)66-45-39(29-69)80-53(48(74)47(45)73)67-50-46-49(59-31-60-50)64-40(63-46)27-33(7)17-18-35(10-2)11-3/h17,19-22,31-32,34-35,38-39,44-45,47-48,53,69,73-74H,9-16,18,23-30H2,1-8H3,(H,58,78)(H,61,76)(H,62,75)(H,65,71)(H,66,70)(H2,59,60,63,64,67)/t34-,38?,39-,44-,45-,47+,48-,53-,56?/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 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?
[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 has a molecular weight of 1230.26 g/mol, XLogP of 5.22, 31 rotatable bonds, 10 hydrogen bond donors, and 16 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 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 is sourced from PubChem (CID 176999596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).