(4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate

C59H76N3O17P-4 — CID 165011377

IUPAC(4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate
SMILESCCC(C)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])CC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)COc1cccc([C@@H](CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1)Cc1ccc(OP(=O)([O-])[O-])cc1
InChIInChI=1S/C59H80N3O17P/c1-9-36(3)39(6)60-55(70)43(22-27-52(65)66)34-50(64)48(25-28-53(67)68)61-56(71)44(31-41-19-23-46(24-20-41)79-80(74,75)76)32-45(63)35-77-47-15-13-14-42(33-47)51(26-21-40-18-17-37(4)38(5)30-40)78-58(73)49-16-11-12-29-62(49)57(72)54(69)59(7,8)10-2/h13-15,17-20,23-24,30,33,36,39,43-44,48-49,51H,9-12,16,21-22,25-29,31-32,34-35H2,1-8H3,(H,60,70)(H,61,71)(H,65,66)(H,67,68)(H2,74,75,76)/p-4/t36?,39-,43-,44-,48+,49-,51+/m0/s1
InChIKeyJTKUPDBNZJMYJN-WJLVHYLYSA-J
MW1130.23 g/mol
LogP3.98
Rot. Bonds33

About (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate

(4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate (PubChem CID 165011377) has the molecular formula C59H76N3O17P-4 and a molecular weight of 1130.23 g/mol. Its IUPAC name is (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate.

Molecular Properties

Compound Name(4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate
PubChem CID165011377
Molecular FormulaC59H76N3O17P-4
Molecular Weight1130.23 g/mol
Exact Mass1129.49
IUPAC Name(4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate
SMILESCCC(C)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])CC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)COc1cccc([C@@H](CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1)Cc1ccc(OP(=O)([O-])[O-])cc1
InChIInChI=1S/C59H80N3O17P/c1-9-36(3)39(6)60-55(70)43(22-27-52(65)66)34-50(64)48(25-28-53(67)68)61-56(71)44(31-41-19-23-46(24-20-41)79-80(74,75)76)32-45(63)35-77-47-15-13-14-42(33-47)51(26-21-40-18-17-37(4)38(5)30-40)78-58(73)49-16-11-12-29-62(49)57(72)54(69)59(7,8)10-2/h13-15,17-20,23-24,30,33,36,39,43-44,48-49,51H,9-12,16,21-22,25-29,31-32,34-35H2,1-8H3,(H,60,70)(H,61,71)(H,65,66)(H,67,68)(H2,74,75,76)/p-4/t36?,39-,43-,44-,48+,49-,51+/m0/s1
InChIKeyJTKUPDBNZJMYJN-WJLVHYLYSA-J
XLogP3.98
TPSA317.93 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.23
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate with MolForge

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Related Compounds

[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-oxohexoxy)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 160582379
[(1R)-3-(3,4-dimethylphenyl)-1-[3-(2-methylpropanoylamino)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 158127660
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 66743021
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane
CID 158367440
[(1R)-1-[3-[2-[2-[2-[2-[3-[3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-(3-methoxy-4-methylphenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 142043684
[3-(3,4-dimethylphenyl)-1-[3-(2-oxopentoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
CID 162158912
[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-(3H-inden-1-yl)ethylamino]-2-oxoethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 157136195
[(1R)-3-(3-methoxy-4-methylphenyl)-1-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylate
CID 158132980
[3-(3,4-dimethoxyphenyl)-1-[3-[(1R)-1-sulfanylethyl]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 163744706
2-[4-[(1S)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
CID 24858428
[3-(3,4-dimethylphenyl)-1-[3-(6-ethoxy-2-oxohexoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
CID 158831349
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate?
The IUPAC name of (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate (CID 165011377) is (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate.
What is the SMILES notation for (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate?
The canonical SMILES for (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate is CCC(C)[C@H](C)NC(=O)[C@@H](CCC(=O)[O-])CC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(=O)COc1cccc([C@@H](CCc2ccc(C)c(C)c2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)CC)c1)Cc1ccc(OP(=O)([O-])[O-])cc1.
What is the InChIKey of (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate?
The InChIKey is JTKUPDBNZJMYJN-WJLVHYLYSA-J. The full InChI is InChI=1S/C59H80N3O17P/c1-9-36(3)39(6)60-55(70)43(22-27-52(65)66)34-50(64)48(25-28-53(67)68)61-56(71)44(31-41-19-23-46(24-20-41)79-80(74,75)76)32-45(63)35-77-47-15-13-14-42(33-47)51(26-21-40-18-17-37(4)38(5)30-40)78-58(73)49-16-11-12-29-62(49)57(72)54(69)59(7,8)10-2/h13-15,17-20,23-24,30,33,36,39,43-44,48-49,51H,9-12,16,21-22,25-29,31-32,34-35H2,1-8H3,(H,60,70)(H,61,71)(H,65,66)(H,67,68)(H2,74,75,76)/p-4/t36?,39-,43-,44-,48+,49-,51+/m0/s1.
What are the key properties of (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate?
(4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate has a molecular weight of 1130.23 g/mol, XLogP of 3.98, 33 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-[[(2S)-5-[3-[(1R)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxy-3-(3,4-dimethylphenyl)propyl]phenoxy]-4-oxo-2-[(4-phosphonatooxyphenyl)methyl]pentanoyl]amino]-7-[[(2S)-3-methylpentan-2-yl]carbamoyl]-5-oxodecanedioate is sourced from PubChem (CID 165011377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).