methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

C27H30N2O5S — CID 22732592

IUPACmethyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSC(C)=O)C1CCc2cc(OC)ccc21
InChIInChI=1S/C27H30N2O5S/c1-16(30)35-15-23(22-10-8-17-12-19(33-2)9-11-20(17)22)26(31)29-25(27(32)34-3)13-18-14-28-24-7-5-4-6-21(18)24/h4-7,9,11-12,14,22-23,25,28H,8,10,13,15H2,1-3H3,(H,29,31)
InChIKeyYOCSDWQQIHIOES-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.00
Rot. Bonds9

About methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 22732592) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID22732592
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Namemethyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSC(C)=O)C1CCc2cc(OC)ccc21
InChIInChI=1S/C27H30N2O5S/c1-16(30)35-15-23(22-10-8-17-12-19(33-2)9-11-20(17)22)26(31)29-25(27(32)34-3)13-18-14-28-24-7-5-4-6-21(18)24/h4-7,9,11-12,14,22-23,25,28H,8,10,13,15H2,1-3H3,(H,29,31)
InChIKeyYOCSDWQQIHIOES-UHFFFAOYSA-N
XLogP4.00
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-3-sulfanylpropanoyl]amino]propanoic acid
CID 10455810
methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-pyrrolo[2,3-c]pyridin-3-yl)propanoate
CID 22732560
methyl 2-[[3-acetylsulfanyl-2-(5-bromo-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 22732547
(2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10454147
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40872866
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
(2S)-2-[[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 88778709
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
N-[(2S)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 7596511
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 22732592) is methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSC(C)=O)C1CCc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is YOCSDWQQIHIOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-16(30)35-15-23(22-10-8-17-12-19(33-2)9-11-20(17)22)26(31)29-25(27(32)34-3)13-18-14-28-24-7-5-4-6-21(18)24/h4-7,9,11-12,14,22-23,25,28H,8,10,13,15H2,1-3H3,(H,29,31).
What are the key properties of methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 494.61 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-acetylsulfanyl-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 22732592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).