[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate

C46H48BrN3O15 — CID 164679930

IUPAC[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](COC(=O)[C@H](COC(=O)[C@H](COC1CCCCO1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C46H48BrN3O15/c47-35-21-19-34(20-22-35)39(51)30-62-43(54)38(50-46(57)65-26-33-16-8-3-9-17-33)29-61-42(53)37(49-45(56)64-25-32-14-6-2-7-15-32)28-60-41(52)36(27-59-40-18-10-11-23-58-40)48-44(55)63-24-31-12-4-1-5-13-31/h1-9,12-17,19-22,36-38,40H,10-11,18,23-30H2,(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38-,40?/m0/s1
InChIKeyOWNHZRSRHFPHFZ-KMKIFXCFSA-N
MW962.80 g/mol
LogP5.69
Rot. Bonds22

About [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate

[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 164679930) has the molecular formula C46H48BrN3O15 and a molecular weight of 962.80 g/mol. Its IUPAC name is [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID164679930
Molecular FormulaC46H48BrN3O15
Molecular Weight962.80 g/mol
Exact Mass961.23
IUPAC Name[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](COC(=O)[C@H](COC(=O)[C@H](COC1CCCCO1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C46H48BrN3O15/c47-35-21-19-34(20-22-35)39(51)30-62-43(54)38(50-46(57)65-26-33-16-8-3-9-17-33)29-61-42(53)37(49-45(56)64-25-32-14-6-2-7-15-32)28-60-41(52)36(27-59-40-18-10-11-23-58-40)48-44(55)63-24-31-12-4-1-5-13-31/h1-9,12-17,19-22,36-38,40H,10-11,18,23-30H2,(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38-,40?/m0/s1
InChIKeyOWNHZRSRHFPHFZ-KMKIFXCFSA-N
XLogP5.69
TPSA229.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.80
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate 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

[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 126340716
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
benzyl N-[3-hydroxy-1-(oxan-2-yloxyamino)-1-oxobutan-2-yl]carbamate
CID 138107737
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 126007466
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120
benzyl N-[(2S)-1-[[(2S)-1-[[2-(oxan-2-yloxy)-4-phenylbutyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 102453328
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate (CID 164679930) is [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](COC(=O)[C@H](COC(=O)[C@H](COC1CCCCO1)NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is OWNHZRSRHFPHFZ-KMKIFXCFSA-N. The full InChI is InChI=1S/C46H48BrN3O15/c47-35-21-19-34(20-22-35)39(51)30-62-43(54)38(50-46(57)65-26-33-16-8-3-9-17-33)29-61-42(53)37(49-45(56)64-25-32-14-6-2-7-15-32)28-60-41(52)36(27-59-40-18-10-11-23-58-40)48-44(55)63-24-31-12-4-1-5-13-31/h1-9,12-17,19-22,36-38,40H,10-11,18,23-30H2,(H,48,55)(H,49,56)(H,50,57)/t36-,37-,38-,40?/m0/s1.
What are the key properties of [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate?
[(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 962.80 g/mol, XLogP of 5.69, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2S)-3-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] (2S)-3-(oxan-2-yloxy)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 164679930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).