[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

C49H72IN11O13 — CID 176999244

IUPAC[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
SMILESCCCCC(C)c1nc2ncnc(N[C@H]3O[C@@H](CO)[C@H](NC(=O)[C@@H](CO)NC(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN5C(=O)CC(C(I)(CC)CCC)C5=O)C(C)C)cc4)[C@@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C49H72IN11O13/c1-8-11-12-26(6)40-57-37-41(59-40)51-24-52-42(37)60-46-39(67)38(66)36(32(22-63)74-46)58-44(69)31(21-62)55-48(72)73-23-28-13-15-29(16-14-28)54-43(68)27(7)53-45(70)35(25(4)5)56-33(64)17-19-61-34(65)20-30(47(61)71)49(50,10-3)18-9-2/h13-16,24-27,30-32,35-36,38-39,46,62-63,66-67H,8-12,17-23H2,1-7H3,(H,53,70)(H,54,68)(H,55,72)(H,56,64)(H,58,69)(H2,51,52,57,59,60)/t26?,27-,30?,31+,32-,35-,36-,38+,39-,46-,49?/m0/s1
InChIKeyHLCANLFHUPNSNH-GCZATOIFSA-N
MW1150.08 g/mol
LogP2.00
Rot. Bonds26

About [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

[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 (PubChem CID 176999244) has the molecular formula C49H72IN11O13 and a molecular weight of 1150.08 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176999244
Molecular FormulaC49H72IN11O13
Molecular Weight1150.08 g/mol
Exact Mass1149.44
IUPAC Name[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
SMILESCCCCC(C)c1nc2ncnc(N[C@H]3O[C@@H](CO)[C@H](NC(=O)[C@@H](CO)NC(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN5C(=O)CC(C(I)(CC)CCC)C5=O)C(C)C)cc4)[C@@H](O)[C@@H]3O)c2[nH]1
InChIInChI=1S/C49H72IN11O13/c1-8-11-12-26(6)40-57-37-41(59-40)51-24-52-42(37)60-46-39(67)38(66)36(32(22-63)74-46)58-44(69)31(21-62)55-48(72)73-23-28-13-15-29(16-14-28)54-43(68)27(7)53-45(70)35(25(4)5)56-33(64)17-19-61-34(65)20-30(47(61)71)49(50,10-3)18-9-2/h13-16,24-27,30-32,35-36,38-39,46,62-63,66-67H,8-12,17-23H2,1-7H3,(H,53,70)(H,54,68)(H,55,72)(H,56,64)(H,58,69)(H2,51,52,57,59,60)/t26?,27-,30?,31+,32-,35-,36-,38+,39-,46-,49?/m0/s1
InChIKeyHLCANLFHUPNSNH-GCZATOIFSA-N
XLogP2.00
TPSA348.75 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.08
LogP ≤ 52.00
H-Bond Donors ≤ 511
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-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 with MolForge

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Related Compounds

[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-[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
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
(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-[[(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
[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-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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC(C)c1nc2ncnc(N[C@H]3O[C@@H](CO)[C@H](NC(=O)[C@@H](CO)NC(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN5C(=O)CC(C(I)(CC)CCC)C5=O)C(C)C)cc4)[C@@H](O)[C@@H]3O)c2[nH]1.
What is the InChIKey of [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?
The InChIKey is HLCANLFHUPNSNH-GCZATOIFSA-N. The full InChI is InChI=1S/C49H72IN11O13/c1-8-11-12-26(6)40-57-37-41(59-40)51-24-52-42(37)60-46-39(67)38(66)36(32(22-63)74-46)58-44(69)31(21-62)55-48(72)73-23-28-13-15-29(16-14-28)54-43(68)27(7)53-45(70)35(25(4)5)56-33(64)17-19-61-34(65)20-30(47(61)71)49(50,10-3)18-9-2/h13-16,24-27,30-32,35-36,38-39,46,62-63,66-67H,8-12,17-23H2,1-7H3,(H,53,70)(H,54,68)(H,55,72)(H,56,64)(H,58,69)(H2,51,52,57,59,60)/t26?,27-,30?,31+,32-,35-,36-,38+,39-,46-,49?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1150.08 g/mol, XLogP of 2.00, 26 rotatable bonds, 11 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-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 is sourced from PubChem (CID 176999244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).