[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium

C52H81N5O11Y-2 — CID 59680839

IUPAC[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium
SMILESCC(C)C[C@H]([NH-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C)[C@@H](O)CC(=O)C[CH-]C(C)C.[Y]
InChIInChI=1S/C34H56N3O8.C18H25N2O3.Y/c1-12-22(4)29(28(39)20-25(38)16-13-21(2)3)35-31(40)30(36-33(42)45-34(6,7)8)23(5)44-32(41)27(37(9)10)19-24-14-17-26(43-11)18-15-24;1-13(2)11-15(19)17(21)20-10-6-9-16(20)18(22)23-12-14-7-4-3-5-8-14;/h13-15,17-18,21-23,27-30,39H,12,16,19-20H2,1-11H3,(H,35,40)(H,36,42);3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3;/q2*-1;/t22-,23+,27-,28-,29+,30-;15-,16-;/m00./s1
InChIKeyIDMMHCLBVXHOHQ-FCVNRPGASA-N
MW1041.15 g/mol
LogP7.28
Rot. Bonds24

About [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium

[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium (PubChem CID 59680839) has the molecular formula C52H81N5O11Y-2 and a molecular weight of 1041.15 g/mol. Its IUPAC name is [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium.

Molecular Properties

Compound Name[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium
PubChem CID59680839
Molecular FormulaC52H81N5O11Y-2
Molecular Weight1041.15 g/mol
Exact Mass1040.50
IUPAC Name[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium
SMILESCC(C)C[C@H]([NH-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C)[C@@H](O)CC(=O)C[CH-]C(C)C.[Y]
InChIInChI=1S/C34H56N3O8.C18H25N2O3.Y/c1-12-22(4)29(28(39)20-25(38)16-13-21(2)3)35-31(40)30(36-33(42)45-34(6,7)8)23(5)44-32(41)27(37(9)10)19-24-14-17-26(43-11)18-15-24;1-13(2)11-15(19)17(21)20-10-6-9-16(20)18(22)23-12-14-7-4-3-5-8-14;/h13-15,17-18,21-23,27-30,39H,12,16,19-20H2,1-11H3,(H,35,40)(H,36,42);3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3;/q2*-1;/t22-,23+,27-,28-,29+,30-;15-,16-;/m00./s1
InChIKeyIDMMHCLBVXHOHQ-FCVNRPGASA-N
XLogP7.28
TPSA213.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.15
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium with MolForge

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Related Compounds

[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59680904
(7S,8R)-8-amino-7-hydroxy-2,9-dimethyldecan-5-one;[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-3-amino-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;[(2S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;deuterium monohydride;(2S,3R)-3-[(2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoate;bis(4-methoxy-3-methylbutan-2-one);[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;tris(propan-2-one);tris(yttrium)
CID 157284141
benzyl (2S)-1-[(2S)-2-[[(4S)-4-[[(3S,4R,5S)-3-hydroxy-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680874
benzyl (2S)-1-[(2S)-2-[[(2S)-2-[(3S,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-chlorophenyl)-2-(dimethylamino)propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxy-5-methylheptanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 90708826
[(2S)-1-[(2S)-2-[[(2S)-1-[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3-methyl-7-oxoundecan-4-yl]amino]-3-[[4-methyl-2-[methyl-[1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59211776
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726683
[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-[[(1S,2S)-2-methyl-1-(5-methyl-2-oxohexoxy)butyl]amino]-3-[[(2R)-4-methyl-2-[methyl-[(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]azanide;yttrium
CID 59649263
[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (3S,4R,5S)-4-[[(2S,3R)-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-methyl-3-tri(propan-2-yl)silyloxyheptanoate
CID 10396675
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726741
(2R)-1-[(2S)-2-[[(2S,4S)-4-[[(4R,5S)-4-[[(3R)-2-[[(2R)-2-(dimethylamino)-4-methylpentanoyl]amino]-3-[(2S)-3-(4-methoxyphenyl)-2-(methylamino)propanoyl]oxybutanoyl]amino]-3-hydroxy-5-methylheptanoyl]amino]-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 59886254
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium?
The IUPAC name of [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium (CID 59680839) is [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium.
What is the SMILES notation for [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium?
The canonical SMILES for [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium is CC(C)C[C@H]([NH-])C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC)cc1)N(C)C)[C@@H](O)CC(=O)C[CH-]C(C)C.[Y].
What is the InChIKey of [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium?
The InChIKey is IDMMHCLBVXHOHQ-FCVNRPGASA-N. The full InChI is InChI=1S/C34H56N3O8.C18H25N2O3.Y/c1-12-22(4)29(28(39)20-25(38)16-13-21(2)3)35-31(40)30(36-33(42)45-34(6,7)8)23(5)44-32(41)27(37(9)10)19-24-14-17-26(43-11)18-15-24;1-13(2)11-15(19)17(21)20-10-6-9-16(20)18(22)23-12-14-7-4-3-5-8-14;/h13-15,17-18,21-23,27-30,39H,12,16,19-20H2,1-11H3,(H,35,40)(H,36,42);3-5,7-8,13,15-16,19H,6,9-12H2,1-2H3;/q2*-1;/t22-,23+,27-,28-,29+,30-;15-,16-;/m00./s1.
What are the key properties of [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium?
[(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium has a molecular weight of 1041.15 g/mol, XLogP of 7.28, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-[[(3S,4R,5S)-5-hydroxy-3,10-dimethyl-7-oxoundecan-4-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate;[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]azanide;yttrium is sourced from PubChem (CID 59680839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).