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

C21H28N2O6 — CID 10692585

IUPACethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C[C@@H](O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O6/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/h6-9,12-13,16,18,25H,5,10-11H2,1-4H3,(H,22,27)/t16-,18-/m1/s1
InChIKeyPNKOALRSKIYYNA-SJLPKXTDSA-N
MW404.46 g/mol
LogP2.43
Rot. Bonds8

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

ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10692585) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID10692585
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nameethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)C[C@@H](O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O6/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/h6-9,12-13,16,18,25H,5,10-11H2,1-4H3,(H,22,27)/t16-,18-/m1/s1
InChIKeyPNKOALRSKIYYNA-SJLPKXTDSA-N
XLogP2.43
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-5-(1-formylindol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 10668806
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
[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
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
[3-(3,6-dihydroxy-2,4-dimethylphenyl)-3-methylbutyl] (2S)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10768745
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
(2S)-3-(1-formylindol-3-yl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 102121183
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
tert-butyl N-[(2R)-1-(1-carbamoylindol-3-yl)propan-2-yl]carbamate
CID 56984917
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10692585) is ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)C[C@@H](O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is PNKOALRSKIYYNA-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H28N2O6/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/h6-9,12-13,16,18,25H,5,10-11H2,1-4H3,(H,22,27)/t16-,18-/m1/s1.
What are the key properties of ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 404.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-5-(1-formylindol-3-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10692585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).