ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

C21H26N2O6 — CID 10668806

IUPACethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O6/c1-5-28-19(26)11-18(25)16(22-20(27)29-21(2,3)4)10-14-12-23(13-24)17-9-7-6-8-15(14)17/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,22,27)/t16-/m1/s1
InChIKeyGFYCGIQPCNBKHL-MRXNPFEDSA-N
MW402.45 g/mol
LogP2.64
Rot. Bonds8

About ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 10668806) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID10668806
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nameethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O6/c1-5-28-19(26)11-18(25)16(22-20(27)29-21(2,3)4)10-14-12-23(13-24)17-9-7-6-8-15(14)17/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,22,27)/t16-/m1/s1
InChIKeyGFYCGIQPCNBKHL-MRXNPFEDSA-N
XLogP2.64
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10692585
[3-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10697629
[3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10768745
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 14999562
methyl (2S)-3-[1-[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155933885
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1-formylindol-3-yl)-1-oxopropan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamate
CID 14999563
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 10668806) is ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is CCOC(=O)CC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is GFYCGIQPCNBKHL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-5-28-19(26)11-18(25)16(22-20(27)29-21(2,3)4)10-14-12-23(13-24)17-9-7-6-8-15(14)17/h6-9,12-13,16H,5,10-11H2,1-4H3,(H,22,27)/t16-/m1/s1.
What are the key properties of ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 402.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 10668806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).