methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate

C26H27N3O5 — CID 70935275

IUPACmethyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccccc12
InChIInChI=1S/C26H27N3O5/c1-26(2,3)22(29-25(31)33-15-16-10-6-5-7-11-16)23-28-20(24(30)32-4)21(34-23)18-14-27-19-13-9-8-12-17(18)19/h5-14,22,27H,15H2,1-4H3,(H,29,31)/t22-/m1/s1
InChIKeyVZRTUKDTIFPESF-JOCHJYFZSA-N
MW461.52 g/mol
LogP5.62
Rot. Bonds6

About methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate

methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate (PubChem CID 70935275) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
PubChem CID70935275
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Namemethyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccccc12
InChIInChI=1S/C26H27N3O5/c1-26(2,3)22(29-25(31)33-15-16-10-6-5-7-11-16)23-28-20(24(30)32-4)21(34-23)18-14-27-19-13-9-8-12-17(18)19/h5-14,22,27H,15H2,1-4H3,(H,29,31)/t22-/m1/s1
InChIKeyVZRTUKDTIFPESF-JOCHJYFZSA-N
XLogP5.62
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

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-(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
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-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 N-[1-[5-(2-carbamoyloxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 175004018
benzyl N-[1H-indol-3-yl-(4-methoxyphenyl)methyl]carbamate
CID 71745835
2-[1-(dimethylamino)-3-methylbutyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 157180375
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
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
benzyl N-[1-amino-3-(1H-indol-3-yl)-1,3-dioxopropan-2-yl]carbamate
CID 5086534

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate (CID 70935275) is methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate is COC(=O)c1nc([C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)oc1-c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is VZRTUKDTIFPESF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-26(2,3)22(29-25(31)33-15-16-10-6-5-7-11-16)23-28-20(24(30)32-4)21(34-23)18-14-27-19-13-9-8-12-17(18)19/h5-14,22,27H,15H2,1-4H3,(H,29,31)/t22-/m1/s1.
What are the key properties of methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate?
methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2,2-dimethyl-1-(phenylmethoxycarbonylamino)propyl]-5-(1H-indol-3-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70935275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).