methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate

C23H32N4O6 — CID 10647658

IUPACmethyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCC(=O)OC)CC(C)C
InChIInChI=1S/C23H32N4O6/c1-14(2)9-15(11-20(28)27-33-13-21(29)32-4)22(30)26-19(23(31)24-3)10-16-12-25-18-8-6-5-7-17(16)18/h5-8,12,14-15,19,25H,9-11,13H2,1-4H3,(H,24,31)(H,26,30)(H,27,28)/t15-,19+/m1/s1
InChIKeyBAYJYFFPKRGRAF-BEFAXECRSA-N
MW460.53 g/mol
LogP1.21
Rot. Bonds12

About methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate

methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate (PubChem CID 10647658) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
PubChem CID10647658
Molecular FormulaC23H32N4O6
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Namemethyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCC(=O)OC)CC(C)C
InChIInChI=1S/C23H32N4O6/c1-14(2)9-15(11-20(28)27-33-13-21(29)32-4)22(30)26-19(23(31)24-3)10-16-12-25-18-8-6-5-7-17(16)18/h5-8,12,14-15,19,25H,9-11,13H2,1-4H3,(H,24,31)(H,26,30)(H,27,28)/t15-,19+/m1/s1
InChIKeyBAYJYFFPKRGRAF-BEFAXECRSA-N
XLogP1.21
TPSA138.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate with MolForge

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Related Compounds

[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
(2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide
CID 10370089
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide
CID 44563402
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854880
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide
CID 44563494
benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
CID 58731562
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
CID 10505330
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
(2R)-5-hydroxy-N-[(2S)-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 160669671
2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid
CID 162427190

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate?
The IUPAC name of methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate (CID 10647658) is methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate.
What is the SMILES notation for methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate?
The canonical SMILES for methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCC(=O)OC)CC(C)C.
What is the InChIKey of methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate?
The InChIKey is BAYJYFFPKRGRAF-BEFAXECRSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-14(2)9-15(11-20(28)27-33-13-21(29)32-4)22(30)26-19(23(31)24-3)10-16-12-25-18-8-6-5-7-17(16)18/h5-8,12,14-15,19,25H,9-11,13H2,1-4H3,(H,24,31)(H,26,30)(H,27,28)/t15-,19+/m1/s1.
What are the key properties of methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate?
methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate has a molecular weight of 460.53 g/mol, XLogP of 1.21, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate is sourced from PubChem (CID 10647658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).