methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate

C26H31NO6S — CID 163089197

IUPACmethyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4
InChIInChI=1S/C26H31NO6S/c1-14-16(9-10-22(28)27-20(11-12-34-4)26(30)31-3)25(29)33-23-15(2)24-19(13-18(14)23)17-7-5-6-8-21(17)32-24/h13,20H,5-12H2,1-4H3,(H,27,28)
InChIKeyOLSQTEKYDDKIEY-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.38
Rot. Bonds8

About methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate

methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate (PubChem CID 163089197) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate
PubChem CID163089197
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Namemethyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4
InChIInChI=1S/C26H31NO6S/c1-14-16(9-10-22(28)27-20(11-12-34-4)26(30)31-3)25(29)33-23-15(2)24-19(13-18(14)23)17-7-5-6-8-21(17)32-24/h13,20H,5-12H2,1-4H3,(H,27,28)
InChIKeyOLSQTEKYDDKIEY-UHFFFAOYSA-N
XLogP4.38
TPSA98.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 52905204
(2S)-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851189
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 3832640
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 4967955
4-methylsulfanyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3715407
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072
3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 73399959
5-(carbamoylamino)-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 71950305
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 40899779
4-methyl-2-[3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3276801
N-(3-methoxypropyl)-3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanamide
CID 4869784
2-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]hexanoic acid
CID 3840770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate (CID 163089197) is methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4.
What is the InChIKey of methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate?
The InChIKey is OLSQTEKYDDKIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-14-16(9-10-22(28)27-20(11-12-34-4)26(30)31-3)25(29)33-23-15(2)24-19(13-18(14)23)17-7-5-6-8-21(17)32-24/h13,20H,5-12H2,1-4H3,(H,27,28).
What are the key properties of methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate?
methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate has a molecular weight of 485.60 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 163089197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).