methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate

C26H29N3O4 — CID 42648916

IUPACmethyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H29N3O4/c1-16(2)12-23(29-15-17-8-4-5-10-20(17)25(29)31)24(30)28-22(26(32)33-3)13-18-14-27-21-11-7-6-9-19(18)21/h4-11,14,16,22-23,27H,12-13,15H2,1-3H3,(H,28,30)/t22?,23-/m0/s1
InChIKeyQQWIQRRKEOUHOX-WCSIJFPASA-N
MW447.54 g/mol
LogP3.44
Rot. Bonds8

About methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate

methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate (PubChem CID 42648916) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate
PubChem CID42648916
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Namemethyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H29N3O4/c1-16(2)12-23(29-15-17-8-4-5-10-20(17)25(29)31)24(30)28-22(26(32)33-3)13-18-14-27-21-11-7-6-9-19(18)21/h4-11,14,16,22-23,27H,12-13,15H2,1-3H3,(H,28,30)/t22?,23-/m0/s1
InChIKeyQQWIQRRKEOUHOX-WCSIJFPASA-N
XLogP3.44
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 40649871
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
methyl (2R)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 55938418
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 58307928

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate?
The IUPAC name of methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate (CID 42648916) is methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate?
The canonical SMILES for methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O.
What is the InChIKey of methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate?
The InChIKey is QQWIQRRKEOUHOX-WCSIJFPASA-N. The full InChI is InChI=1S/C26H29N3O4/c1-16(2)12-23(29-15-17-8-4-5-10-20(17)25(29)31)24(30)28-22(26(32)33-3)13-18-14-27-21-11-7-6-9-19(18)21/h4-11,14,16,22-23,27H,12-13,15H2,1-3H3,(H,28,30)/t22?,23-/m0/s1.
What are the key properties of methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate?
methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate has a molecular weight of 447.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]amino]propanoate is sourced from PubChem (CID 42648916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).