(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid

C54H82N4O13 — CID 170287482

IUPAC(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid
SMILESCN[C@H](CC(C)C)C(=O)O[C@@H](Cc1ccc(C)cc1)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](Cc1ccc(C)cc1)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C54H82N4O13/c1-31(2)25-41(55-13)51(64)70-45(29-39-21-17-35(9)18-22-39)48(60)57(15)42(26-32(3)4)52(65)68-37(11)47(59)56(14)44(28-34(7)8)54(67)71-46(30-40-23-19-36(10)20-24-40)49(61)58(16)43(27-33(5)6)53(66)69-38(12)50(62)63/h17-24,31-34,37-38,41-46,55H,25-30H2,1-16H3,(H,62,63)/t37-,38-,41+,42+,43+,44+,45-,46-/m0/s1
InChIKeyDVGWKSOGZBIRGV-UZPJTOMJSA-N
MW995.26 g/mol
LogP6.11
Rot. Bonds28

About (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid

(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid (PubChem CID 170287482) has the molecular formula C54H82N4O13 and a molecular weight of 995.26 g/mol. Its IUPAC name is (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid
PubChem CID170287482
Molecular FormulaC54H82N4O13
Molecular Weight995.26 g/mol
Exact Mass994.59
IUPAC Name(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid
SMILESCN[C@H](CC(C)C)C(=O)O[C@@H](Cc1ccc(C)cc1)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](Cc1ccc(C)cc1)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C54H82N4O13/c1-31(2)25-41(55-13)51(64)70-45(29-39-21-17-35(9)18-22-39)48(60)57(15)42(26-32(3)4)52(65)68-37(11)47(59)56(14)44(28-34(7)8)54(67)71-46(30-40-23-19-36(10)20-24-40)49(61)58(16)43(27-33(5)6)53(66)69-38(12)50(62)63/h17-24,31-34,37-38,41-46,55H,25-30H2,1-16H3,(H,62,63)/t37-,38-,41+,42+,43+,44+,45-,46-/m0/s1
InChIKeyDVGWKSOGZBIRGV-UZPJTOMJSA-N
XLogP6.11
TPSA215.46 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.26
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid with MolForge

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Related Compounds

(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid
CID 145192131
(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-2-[[(2R)-2-[(2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoyl]oxypropanoic acid;[(2R)-1-[[(2S)-1-[(2R)-3-(4-tert-butylphenyl)-1-[[(2S)-4-fluoro-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] (2S)-2-[[(2R)-3-(4-tert-butylphenyl)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
CID 159465034
(2R)-2-[(2R)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-5-fluoro-5-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]amino]hexanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 139569450
[1-[[1-[3-(4-tert-butylphenyl)-1-[[1-[1-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-oxopropan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 2-[[3-(4-tert-butylphenyl)-2-[4-methyl-2-(methylamino)pentanoyl]oxypropanoyl]-methylamino]-4-fluoro-4-methylpentanoate
CID 145192114
[(2S)-1-[[(2R)-1-[(2S)-1-butoxy-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-methylphenyl)-1-oxopropan-2-yl] (2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoate
CID 170287487
[(2R)-1-butoxy-1-oxopropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoate
CID 170287476
[(2R)-1-[[(2S)-1-[(2R)-1-[[(2S)-4-fluoro-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]oxy-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate;methane;[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl] (2S)-4-fluoro-2-[[(2R)-2-[(2S)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoate
CID 162120785
[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypentan-2-yl]amino]-3-[4-(oxan-4-yl)phenyl]-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;[(2R)-1-oxo-1-phenylmethoxypropan-2-yl] (2S)-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoate
CID 160572131
(2R)-2-[(2S)-4-fluoro-2-[[(2R)-2-[(2R)-2-[[(2R)-2-[(2S)-4-fluoro-4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoyl]-methylamino]-4-methylpentanoyl]oxypropanoyl]-methylamino]-4-methylpentanoyl]oxy-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 134521941
(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone;[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-[(2R)-1-[methyl-[(2S)-4-methyl-1-oxo-1-[(2R)-3-oxobutan-2-yl]oxypentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxopentan-2-yl]amino]-3-(4-morpholin-4-ylphenyl)-1-oxopropan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate
CID 159041564
(2R)-2-[4-methyl-2-[methyl-[(2R)-2-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-3-[4-(oxan-4-yl)phenyl]propanoyl]amino]pentanoyl]oxypropanoic acid
CID 145192083
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid (CID 170287482) is (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid is CN[C@H](CC(C)C)C(=O)O[C@@H](Cc1ccc(C)cc1)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](Cc1ccc(C)cc1)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid?
The InChIKey is DVGWKSOGZBIRGV-UZPJTOMJSA-N. The full InChI is InChI=1S/C54H82N4O13/c1-31(2)25-41(55-13)51(64)70-45(29-39-21-17-35(9)18-22-39)48(60)57(15)42(26-32(3)4)52(65)68-37(11)47(59)56(14)44(28-34(7)8)54(67)71-46(30-40-23-19-36(10)20-24-40)49(61)58(16)43(27-33(5)6)53(66)69-38(12)50(62)63/h17-24,31-34,37-38,41-46,55H,25-30H2,1-16H3,(H,62,63)/t37-,38-,41+,42+,43+,44+,45-,46-/m0/s1.
What are the key properties of (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid?
(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid has a molecular weight of 995.26 g/mol, XLogP of 6.11, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-[methyl-[(2S)-2-[(2R)-4-methyl-2-(methylamino)pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoyl]amino]pentanoyl]oxy-3-(4-methylphenyl)propanoyl]amino]pentanoyl]oxypropanoic acid is sourced from PubChem (CID 170287482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).