4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide

C31H41N3O6 — CID 166082845

IUPAC4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide
SMILESCc1c(CC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)NCCc2ccc(O)cc2)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C31H41N3O6/c1-20-24-11-8-22(32)18-26(24)40-29(38)25(20)19-28(37)34-30(2,3)15-17-39-31(4,5)14-12-27(36)33-16-13-21-6-9-23(35)10-7-21/h6-11,18,35H,12-17,19,32H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyRXHAUTKDJAXMFA-UHFFFAOYSA-N
MW551.68 g/mol
LogP4.15
Rot. Bonds13

About 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide

4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide (PubChem CID 166082845) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide.

Molecular Properties

Compound Name4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide
PubChem CID166082845
Molecular FormulaC31H41N3O6
Molecular Weight551.68 g/mol
Exact Mass551.30
IUPAC Name4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide
SMILESCc1c(CC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)NCCc2ccc(O)cc2)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C31H41N3O6/c1-20-24-11-8-22(32)18-26(24)40-29(38)25(20)19-28(37)34-30(2,3)15-17-39-31(4,5)14-12-27(36)33-16-13-21-6-9-23(35)10-7-21/h6-11,18,35H,12-17,19,32H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyRXHAUTKDJAXMFA-UHFFFAOYSA-N
XLogP4.15
TPSA143.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide
CID 166082862
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4975363
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 102440671
N-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
potassium 2-[(2S,3R,4S,5R,6R)-6-[[6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoylamino]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-hydroxyphenyl)propanoate
CID 23669909
N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4914330
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]acetamide
CID 25007275

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide?
The IUPAC name of 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide (CID 166082845) is 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide.
What is the SMILES notation for 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide?
The canonical SMILES for 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide is Cc1c(CC(=O)NC(C)(C)CCOC(C)(C)CCC(=O)NCCc2ccc(O)cc2)c(=O)oc2cc(N)ccc12.
What is the InChIKey of 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide?
The InChIKey is RXHAUTKDJAXMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-20-24-11-8-22(32)18-26(24)40-29(38)25(20)19-28(37)34-30(2,3)15-17-39-31(4,5)14-12-27(36)33-16-13-21-6-9-23(35)10-7-21/h6-11,18,35H,12-17,19,32H2,1-5H3,(H,33,36)(H,34,37).
What are the key properties of 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide?
4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide has a molecular weight of 551.68 g/mol, XLogP of 4.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutoxy]-N-[2-(4-hydroxyphenyl)ethyl]-4-methylpentanamide is sourced from PubChem (CID 166082845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).