2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

C27H24N2O7 — CID 4836753

IUPAC2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1coc2cc3oc(=O)c(CCC(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12
InChIInChI=1S/C27H24N2O7/c1-13-12-35-23-10-24-19(9-18(13)23)14(2)17(27(34)36-24)4-6-25(31)29-22(26(32)33)7-15-11-28-21-5-3-16(30)8-20(15)21/h3,5,8-12,22,28,30H,4,6-7H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyGJFXGPUGMSZGLM-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.09
Rot. Bonds7

About 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 4836753) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID4836753
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1coc2cc3oc(=O)c(CCC(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12
InChIInChI=1S/C27H24N2O7/c1-13-12-35-23-10-24-19(9-18(13)23)14(2)17(27(34)36-24)4-6-25(31)29-22(26(32)33)7-15-11-28-21-5-3-16(30)8-20(15)21/h3,5,8-12,22,28,30H,4,6-7H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyGJFXGPUGMSZGLM-UHFFFAOYSA-N
XLogP4.09
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 40816536
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 6216930
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4835692
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 3779151
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 4836753) is 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is Cc1coc2cc3oc(=O)c(CCC(=O)NC(Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12.
What is the InChIKey of 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is GJFXGPUGMSZGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-13-12-35-23-10-24-19(9-18(13)23)14(2)17(27(34)36-24)4-6-25(31)29-22(26(32)33)7-15-11-28-21-5-3-16(30)8-20(15)21/h3,5,8-12,22,28,30H,4,6-7H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid?
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 488.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 4836753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).