methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate

C36H34I2N2O10 — CID 11115646

IUPACmethyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cc(I)c(O)c(-c2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(I)c2O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H34I2N2O10/c1-47-33(43)29(39-35(45)49-19-21-9-5-3-6-10-21)17-23-13-25(31(41)27(37)15-23)26-14-24(16-28(38)32(26)42)18-30(34(44)48-2)40-36(46)50-20-22-11-7-4-8-12-22/h3-16,29-30,41-42H,17-20H2,1-2H3,(H,39,45)(H,40,46)/t29-,30-/m0/s1
InChIKeyXFDCZNPDBBQKTD-KYJUHHDHSA-N
MW908.48 g/mol
LogP5.99
Rot. Bonds13

About methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11115646) has the molecular formula C36H34I2N2O10 and a molecular weight of 908.48 g/mol. Its IUPAC name is methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11115646
Molecular FormulaC36H34I2N2O10
Molecular Weight908.48 g/mol
Exact Mass908.03
IUPAC Namemethyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cc(I)c(O)c(-c2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(I)c2O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H34I2N2O10/c1-47-33(43)29(39-35(45)49-19-21-9-5-3-6-10-21)17-23-13-25(31(41)27(37)15-23)26-14-24(16-28(38)32(26)42)18-30(34(44)48-2)40-36(46)50-20-22-11-7-4-8-12-22/h3-16,29-30,41-42H,17-20H2,1-2H3,(H,39,45)(H,40,46)/t29-,30-/m0/s1
InChIKeyXFDCZNPDBBQKTD-KYJUHHDHSA-N
XLogP5.99
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.48
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 126340716
benzyl (2S)-3-[3-[3-iodo-2-methoxy-5-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propyl]phenyl]-4-methoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11535330
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl (2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 54526792
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 126008618
methyl (2S)-3-[3-bromo-5-[2,6-dibromo-4-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]-4-hydroxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 10930964

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 11115646) is methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1cc(I)c(O)c(-c2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)OC)cc(I)c2O)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is XFDCZNPDBBQKTD-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H34I2N2O10/c1-47-33(43)29(39-35(45)49-19-21-9-5-3-6-10-21)17-23-13-25(31(41)27(37)15-23)26-14-24(16-28(38)32(26)42)18-30(34(44)48-2)40-36(46)50-20-22-11-7-4-8-12-22/h3-16,29-30,41-42H,17-20H2,1-2H3,(H,39,45)(H,40,46)/t29-,30-/m0/s1.
What are the key properties of methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 908.48 g/mol, XLogP of 5.99, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11115646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).