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

C34H33BrN4O7 — CID 59595033

IUPACmethyl 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
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C34H33BrN4O7/c1-19(2)27(32-39-29(33(42)44-3)30(46-32)24-17-36-28-23(24)10-7-11-25(28)35)38-31(41)26(16-20-12-14-22(40)15-13-20)37-34(43)45-18-21-8-5-4-6-9-21/h4-15,17,19,26-27,36,40H,16,18H2,1-3H3,(H,37,43)(H,38,41)/t26-,27-/m0/s1
InChIKeyBWYFJPFWGMGIPJ-SVBPBHIXSA-N
MW689.56 g/mol
LogP6.43
Rot. Bonds11

About 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

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 (PubChem CID 59595033) has the molecular formula C34H33BrN4O7 and a molecular weight of 689.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID59595033
Molecular FormulaC34H33BrN4O7
Molecular Weight689.56 g/mol
Exact Mass688.15
IUPAC Namemethyl 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
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C34H33BrN4O7/c1-19(2)27(32-39-29(33(42)44-3)30(46-32)24-17-36-28-23(24)10-7-11-25(28)35)38-31(41)26(16-20-12-14-22(40)15-13-20)37-34(43)45-18-21-8-5-4-6-9-21/h4-15,17,19,26-27,36,40H,16,18H2,1-3H3,(H,37,43)(H,38,41)/t26-,27-/m0/s1
InChIKeyBWYFJPFWGMGIPJ-SVBPBHIXSA-N
XLogP6.43
TPSA155.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.56
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 69088764
methyl 5-(7-bromo-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
CID 11216360
methyl 2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2,2-dimethylpropyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935372
methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylprop-2-enyl]-1,3-oxazole-4-carboxylate
CID 89114728
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
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 86308261
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
methyl 3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 3745904
methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 124836090
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2c(Br)cccc12.
What is the InChIKey of 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?
The InChIKey is BWYFJPFWGMGIPJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H33BrN4O7/c1-19(2)27(32-39-29(33(42)44-3)30(46-32)24-17-36-28-23(24)10-7-11-25(28)35)38-31(41)26(16-20-12-14-22(40)15-13-20)37-34(43)45-18-21-8-5-4-6-9-21/h4-15,17,19,26-27,36,40H,16,18H2,1-3H3,(H,37,43)(H,38,41)/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 689.56 g/mol, XLogP of 6.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59595033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).