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

C34H35BrN4O6 — CID 69088764

IUPACmethyl 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
SMILESCOC(=O)c1nc([C@@H](NC[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C34H35BrN4O6/c1-20(2)28(32-39-30(33(41)43-3)31(45-32)26-18-37-29-25(26)10-7-11-27(29)35)36-17-23(16-21-12-14-24(40)15-13-21)38-34(42)44-19-22-8-5-4-6-9-22/h4-15,18,20,23,28,36-37,40H,16-17,19H2,1-3H3,(H,38,42)/t23-,28-/m0/s1
InChIKeyVIDCHJSUOGOGFQ-FIPFOOKPSA-N
MW675.58 g/mol
LogP6.90
Rot. Bonds12

About 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

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 (PubChem CID 69088764) has the molecular formula C34H35BrN4O6 and a molecular weight of 675.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID69088764
Molecular FormulaC34H35BrN4O6
Molecular Weight675.58 g/mol
Exact Mass674.17
IUPAC Namemethyl 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
SMILESCOC(=O)c1nc([C@@H](NC[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2c(Br)cccc12
InChIInChI=1S/C34H35BrN4O6/c1-20(2)28(32-39-30(33(41)43-3)31(45-32)26-18-37-29-25(26)10-7-11-27(29)35)36-17-23(16-21-12-14-24(40)15-13-21)38-34(42)44-19-22-8-5-4-6-9-22/h4-15,18,20,23,28,36-37,40H,16-17,19H2,1-3H3,(H,38,42)/t23-,28-/m0/s1
InChIKeyVIDCHJSUOGOGFQ-FIPFOOKPSA-N
XLogP6.90
TPSA138.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.58
LogP ≤ 56.90
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)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate with MolForge

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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 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 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
CID 70935275
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
ethyl (2S)-3-(7-bromo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 16738402
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
5-methyl-2-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-oxazole-4-carboxylic acid
CID 91758156
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
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(5-fluoro-1H-indol-3-yl)-1,3-oxazole-4-carboxylate;methyl (5S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-6,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 159141970
benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
CID 10896583
benzyl N-[1-(4-oxo-3,1-benzoxazin-2-yl)-2-phenylethyl]carbamate
CID 100978788
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603

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)propyl]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)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate (CID 69088764) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1nc([C@@H](NC[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)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
The InChIKey is VIDCHJSUOGOGFQ-FIPFOOKPSA-N. The full InChI is InChI=1S/C34H35BrN4O6/c1-20(2)28(32-39-30(33(41)43-3)31(45-32)26-18-37-29-25(26)10-7-11-27(29)35)36-17-23(16-21-12-14-24(40)15-13-21)38-34(42)44-19-22-8-5-4-6-9-22/h4-15,18,20,23,28,36-37,40H,16-17,19H2,1-3H3,(H,38,42)/t23-,28-/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)propyl]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)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate has a molecular weight of 675.58 g/mol, XLogP of 6.90, 12 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)propyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 69088764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).