6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid

C32H36N2O7 — CID 73255936

IUPAC6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid
SMILESCc1c(CCC(=O)NC(C(=O)NCCCCCC(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C32H36N2O7/c1-19(2)30(31(38)33-15-9-5-8-12-29(36)37)34-28(35)14-13-22-20(3)23-16-24-25(21-10-6-4-7-11-21)18-40-26(24)17-27(23)41-32(22)39/h4,6-7,10-11,16-19,30H,5,8-9,12-15H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyRTJKUAZYTNNNMS-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.35
Rot. Bonds13

About 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid

6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid (PubChem CID 73255936) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid
PubChem CID73255936
Molecular FormulaC32H36N2O7
Molecular Weight560.65 g/mol
Exact Mass560.25
IUPAC Name6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid
SMILESCc1c(CCC(=O)NC(C(=O)NCCCCCC(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12
InChIInChI=1S/C32H36N2O7/c1-19(2)30(31(38)33-15-9-5-8-12-29(36)37)34-28(35)14-13-22-20(3)23-16-24-25(21-10-6-4-7-11-21)18-40-26(24)17-27(23)41-32(22)39/h4,6-7,10-11,16-19,30H,5,8-9,12-15H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)
InChIKeyRTJKUAZYTNNNMS-UHFFFAOYSA-N
XLogP5.35
TPSA138.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.35
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'}

Analyze 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
2-[6-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]hexanoylamino]-3-phenylpropanoic acid
CID 73256145
N-(3-methoxypropyl)-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4967700
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
N-[3-(dimethylamino)propyl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869285
4-methyl-2-[[2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3362840
(2S)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851243
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4967067
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345

Frequently Asked Questions

What is the IUPAC name of 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid (CID 73255936) is 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid is Cc1c(CCC(=O)NC(C(=O)NCCCCCC(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccccc4)c3cc12.
What is the InChIKey of 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid?
The InChIKey is RTJKUAZYTNNNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-19(2)30(31(38)33-15-9-5-8-12-29(36)37)34-28(35)14-13-22-20(3)23-16-24-25(21-10-6-4-7-11-21)18-40-26(24)17-27(23)41-32(22)39/h4,6-7,10-11,16-19,30H,5,8-9,12-15H2,1-3H3,(H,33,38)(H,34,35)(H,36,37).
What are the key properties of 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid?
6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid has a molecular weight of 560.65 g/mol, XLogP of 5.35, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 73255936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).