2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid

C35H34N2O7 — CID 73256145

IUPAC2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid
SMILESCc1c(CC(=O)NCCCCCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C35H34N2O7/c1-22-25-18-27-28(24-13-7-3-8-14-24)21-43-30(27)20-31(25)44-35(42)26(22)19-33(39)36-16-10-4-9-15-32(38)37-29(34(40)41)17-23-11-5-2-6-12-23/h2-3,5-8,11-14,18,20-21,29H,4,9-10,15-17,19H2,1H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyNUSJHZKUBMZLMH-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.55
Rot. Bonds13

About 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid

2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid (PubChem CID 73256145) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid
PubChem CID73256145
Molecular FormulaC35H34N2O7
Molecular Weight594.66 g/mol
Exact Mass594.24
IUPAC Name2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid
SMILESCc1c(CC(=O)NCCCCCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C35H34N2O7/c1-22-25-18-27-28(24-13-7-3-8-14-24)21-43-30(27)20-31(25)44-35(42)26(22)19-33(39)36-16-10-4-9-15-32(38)37-29(34(40)41)17-23-11-5-2-6-12-23/h2-3,5-8,11-14,18,20-21,29H,4,9-10,15-17,19H2,1H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyNUSJHZKUBMZLMH-UHFFFAOYSA-N
XLogP5.55
TPSA138.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid (CID 73256145) is 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid is Cc1c(CC(=O)NCCCCCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12.
What is the InChIKey of 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid?
The InChIKey is NUSJHZKUBMZLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O7/c1-22-25-18-27-28(24-13-7-3-8-14-24)21-43-30(27)20-31(25)44-35(42)26(22)19-33(39)36-16-10-4-9-15-32(38)37-29(34(40)41)17-23-11-5-2-6-12-23/h2-3,5-8,11-14,18,20-21,29H,4,9-10,15-17,19H2,1H3,(H,36,39)(H,37,38)(H,40,41).
What are the key properties of 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid?
2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid has a molecular weight of 594.66 g/mol, XLogP of 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 73256145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).