methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate

C45H57BrN4O10Si — CID 23656404

IUPACmethyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate
SMILESCOCN1C(=O)C(O)(c2oc([C@@H](NC(=O)[C@H](Cc3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)NC(=O)OCc3ccccc3)C(C)C)nc2C(=O)OC)c2cccc(Br)c21
InChIInChI=1S/C45H57BrN4O10Si/c1-26(2)36(41-49-37(42(52)57-10)39(59-41)45(55)33-17-14-18-34(46)38(33)50(25-56-9)43(45)53)48-40(51)35(47-44(54)58-24-31-15-12-11-13-16-31)23-30-19-21-32(22-20-30)60-61(27(3)4,28(5)6)29(7)8/h11-22,26-29,35-36,55H,23-25H2,1-10H3,(H,47,54)(H,48,51)/t35-,36-,45?/m0/s1
InChIKeyOMLTYXDAZMUDKF-LTKKFDPWSA-N
MW921.96 g/mol
LogP8.32
Rot. Bonds18

About methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate

methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate (PubChem CID 23656404) has the molecular formula C45H57BrN4O10Si and a molecular weight of 921.96 g/mol. Its IUPAC name is methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate
PubChem CID23656404
Molecular FormulaC45H57BrN4O10Si
Molecular Weight921.96 g/mol
Exact Mass920.30
IUPAC Namemethyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate
SMILESCOCN1C(=O)C(O)(c2oc([C@@H](NC(=O)[C@H](Cc3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)NC(=O)OCc3ccccc3)C(C)C)nc2C(=O)OC)c2cccc(Br)c21
InChIInChI=1S/C45H57BrN4O10Si/c1-26(2)36(41-49-37(42(52)57-10)39(59-41)45(55)33-17-14-18-34(46)38(33)50(25-56-9)43(45)53)48-40(51)35(47-44(54)58-24-31-15-12-11-13-16-31)23-30-19-21-32(22-20-30)60-61(27(3)4,28(5)6)29(7)8/h11-22,26-29,35-36,55H,23-25H2,1-10H3,(H,47,54)(H,48,51)/t35-,36-,45?/m0/s1
InChIKeyOMLTYXDAZMUDKF-LTKKFDPWSA-N
XLogP8.32
TPSA178.76 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.96
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 59595033
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 69088764
benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 102575734
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
CID 91758156
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
benzyl N-[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 13386576
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid;tri(propan-2-yl)silyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate;tri(propan-2-yl)silyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 158745438
methyl 5-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
CID 10767974

Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate (CID 23656404) is methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate is COCN1C(=O)C(O)(c2oc([C@@H](NC(=O)[C@H](Cc3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)NC(=O)OCc3ccccc3)C(C)C)nc2C(=O)OC)c2cccc(Br)c21.
What is the InChIKey of methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate?
The InChIKey is OMLTYXDAZMUDKF-LTKKFDPWSA-N. The full InChI is InChI=1S/C45H57BrN4O10Si/c1-26(2)36(41-49-37(42(52)57-10)39(59-41)45(55)33-17-14-18-34(46)38(33)50(25-56-9)43(45)53)48-40(51)35(47-44(54)58-24-31-15-12-11-13-16-31)23-30-19-21-32(22-20-30)60-61(27(3)4,28(5)6)29(7)8/h11-22,26-29,35-36,55H,23-25H2,1-10H3,(H,47,54)(H,48,51)/t35-,36-,45?/m0/s1.
What are the key properties of methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate?
methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate has a molecular weight of 921.96 g/mol, XLogP of 8.32, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-bromo-3-hydroxy-1-(methoxymethyl)-2-oxoindol-3-yl]-2-[(1S)-2-methyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoyl]amino]propyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 23656404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).