methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate

C32H34N2O5 — CID 101164918

IUPACmethyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(C[C@]1(CC=C(C)C)C(=O)Nc2ccccc21)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H34N2O5/c1-23(2)18-19-32(26-16-10-11-17-27(26)33-30(32)36)20-28(29(35)38-3)34(21-24-12-6-4-7-13-24)31(37)39-22-25-14-8-5-9-15-25/h4-18,28H,19-22H2,1-3H3,(H,33,36)/t28?,32-/m0/s1
InChIKeyRWXVVTAKEWLFMD-YYMSGCCCSA-N
MW526.63 g/mol
LogP6.00
Rot. Bonds10

About methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate

methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate (PubChem CID 101164918) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate
PubChem CID101164918
Molecular FormulaC32H34N2O5
Molecular Weight526.63 g/mol
Exact Mass526.25
IUPAC Namemethyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(C[C@]1(CC=C(C)C)C(=O)Nc2ccccc21)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H34N2O5/c1-23(2)18-19-32(26-16-10-11-17-27(26)33-30(32)36)20-28(29(35)38-3)34(21-24-12-6-4-7-13-24)31(37)39-22-25-14-8-5-9-15-25/h4-18,28H,19-22H2,1-3H3,(H,33,36)/t28?,32-/m0/s1
InChIKeyRWXVVTAKEWLFMD-YYMSGCCCSA-N
XLogP6.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[1-methoxy-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11364046
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate
CID 11258616
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]butanoate
CID 59322115
benzyl N-(3-methylbut-2-enyl)-N-[(2R)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 134872641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate (CID 101164918) is methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate is COC(=O)C(C[C@]1(CC=C(C)C)C(=O)Nc2ccccc21)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate?
The InChIKey is RWXVVTAKEWLFMD-YYMSGCCCSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-23(2)18-19-32(26-16-10-11-17-27(26)33-30(32)36)20-28(29(35)38-3)34(21-24-12-6-4-7-13-24)31(37)39-22-25-14-8-5-9-15-25/h4-18,28H,19-22H2,1-3H3,(H,33,36)/t28?,32-/m0/s1.
What are the key properties of methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate?
methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate has a molecular weight of 526.63 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate is sourced from PubChem (CID 101164918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).