tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate

C27H33N3O4 — CID 139980529

IUPACtert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate
SMILESCON(C)C(=O)[C@@H](Cc1cn(CC=Cc2ccccc2)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33N3O4/c1-27(2,3)34-26(32)28-23(25(31)29(4)33-5)18-21-19-30(24-16-10-9-15-22(21)24)17-11-14-20-12-7-6-8-13-20/h6-16,19,23H,17-18H2,1-5H3,(H,28,32)/t23-/m1/s1
InChIKeyBBLLKAJAGBZHBF-HSZRJFAPSA-N
MW463.58 g/mol
LogP4.81
Rot. Bonds8

About tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate (PubChem CID 139980529) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate
PubChem CID139980529
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nametert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate
SMILESCON(C)C(=O)[C@@H](Cc1cn(CC=Cc2ccccc2)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H33N3O4/c1-27(2,3)34-26(32)28-23(25(31)29(4)33-5)18-21-19-30(24-16-10-9-15-22(21)24)17-11-14-20-12-7-6-8-13-20/h6-16,19,23H,17-18H2,1-5H3,(H,28,32)/t23-/m1/s1
InChIKeyBBLLKAJAGBZHBF-HSZRJFAPSA-N
XLogP4.81
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 155409911
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
tert-butyl N-[(2S)-3-(2-cyanophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 11121161
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl 3-[(2R)-3-[[(2R)-1-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-1-oxopropan-2-yl]-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 11061507
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate (CID 139980529) is tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate is CON(C)C(=O)[C@@H](Cc1cn(CC=Cc2ccccc2)c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate?
The InChIKey is BBLLKAJAGBZHBF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-27(2,3)34-26(32)28-23(25(31)29(4)33-5)18-21-19-30(24-16-10-9-15-22(21)24)17-11-14-20-12-7-6-8-13-20/h6-16,19,23H,17-18H2,1-5H3,(H,28,32)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 139980529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).