2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate

C37H62N4O10Si — CID 101049689

IUPAC2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate
SMILESCOc1ccc(C[C@@H](C(=O)O[C@H](C)[C@H](N)C(=O)OCOCC[Si](C)(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H62N4O10Si/c1-24(2)21-28(39-36(46)51-37(4,5)6)32(42)41-18-12-13-29(41)33(43)40(7)30(22-26-14-16-27(47-8)17-15-26)34(44)50-25(3)31(38)35(45)49-23-48-19-20-52(9,10)11/h14-17,24-25,28-31H,12-13,18-23,38H2,1-11H3,(H,39,46)/t25-,28+,29+,30+,31+/m1/s1
InChIKeyGVWUBKKTMMHIBG-XPTOATBXSA-N
MW751.01 g/mol
LogP4.11
Rot. Bonds18

About 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate

2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate (PubChem CID 101049689) has the molecular formula C37H62N4O10Si and a molecular weight of 751.01 g/mol. Its IUPAC name is 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate.

Molecular Properties

Compound Name2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate
PubChem CID101049689
Molecular FormulaC37H62N4O10Si
Molecular Weight751.01 g/mol
Exact Mass750.42
IUPAC Name2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate
SMILESCOc1ccc(C[C@@H](C(=O)O[C@H](C)[C@H](N)C(=O)OCOCC[Si](C)(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H62N4O10Si/c1-24(2)21-28(39-36(46)51-37(4,5)6)32(42)41-18-12-13-29(41)33(43)40(7)30(22-26-14-16-27(47-8)17-15-26)34(44)50-25(3)31(38)35(45)49-23-48-19-20-52(9,10)11/h14-17,24-25,28-31H,12-13,18-23,38H2,1-11H3,(H,39,46)/t25-,28+,29+,30+,31+/m1/s1
InChIKeyGVWUBKKTMMHIBG-XPTOATBXSA-N
XLogP4.11
TPSA176.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate with MolForge

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Related Compounds

[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-1-[(2R,3S)-4-(methylamino)-3-[[4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-4-oxobutan-2-yl]oxy-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] (5S)-5-methylheptanoate
CID 147848620
dichloromethane;[(2S)-1-[fluoro(phosphanyl)phosphanyl]oxy-3-methyl-1-oxobutan-2-yl] (3S,4R)-3,4,5-trimethylhexanoate;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-trimethylsilylethoxymethoxy)butan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoate;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-trimethylsilylethoxymethoxy)butan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2,4-dimethylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoate
CID 123508440
[(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
[(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 N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 90662567
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
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(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
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124893
[(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] (2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-(4-methoxyphenyl)propanoate
CID 59649264

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate?
The IUPAC name of 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate (CID 101049689) is 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate.
What is the SMILES notation for 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate?
The canonical SMILES for 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate is COc1ccc(C[C@@H](C(=O)O[C@H](C)[C@H](N)C(=O)OCOCC[Si](C)(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate?
The InChIKey is GVWUBKKTMMHIBG-XPTOATBXSA-N. The full InChI is InChI=1S/C37H62N4O10Si/c1-24(2)21-28(39-36(46)51-37(4,5)6)32(42)41-18-12-13-29(41)33(43)40(7)30(22-26-14-16-27(47-8)17-15-26)34(44)50-25(3)31(38)35(45)49-23-48-19-20-52(9,10)11/h14-17,24-25,28-31H,12-13,18-23,38H2,1-11H3,(H,39,46)/t25-,28+,29+,30+,31+/m1/s1.
What are the key properties of 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate?
2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate has a molecular weight of 751.01 g/mol, XLogP of 4.11, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethoxymethyl (2S,3R)-2-amino-3-[(2S)-3-(4-methoxyphenyl)-2-[methyl-[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]oxybutanoate is sourced from PubChem (CID 101049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).