methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate

C21H22N6O5 — CID 90682808

IUPACmethyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N6O5/c1-25-18-17(19(29)26(2)21(25)31)27(11-22-18)10-16(28)24-15(20(30)32-3)9-13-8-12-6-4-5-7-14(12)23-13/h4-8,11,15,23H,9-10H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyMYPDGRJQFVXAAM-HNNXBMFYSA-N
MW438.44 g/mol
LogP-0.18
Rot. Bonds6

About methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate

methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate (PubChem CID 90682808) has the molecular formula C21H22N6O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate
PubChem CID90682808
Molecular FormulaC21H22N6O5
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Namemethyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N6O5/c1-25-18-17(19(29)26(2)21(25)31)27(11-22-18)10-16(28)24-15(20(30)32-3)9-13-8-12-6-4-5-7-14(12)23-13/h4-8,11,15,23H,9-10H2,1-3H3,(H,24,28)/t15-/m0/s1
InChIKeyMYPDGRJQFVXAAM-HNNXBMFYSA-N
XLogP-0.18
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate (CID 90682808) is methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate is COC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate?
The InChIKey is MYPDGRJQFVXAAM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N6O5/c1-25-18-17(19(29)26(2)21(25)31)27(11-22-18)10-16(28)24-15(20(30)32-3)9-13-8-12-6-4-5-7-14(12)23-13/h4-8,11,15,23H,9-10H2,1-3H3,(H,24,28)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate?
methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 438.44 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 90682808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).