N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

C45H42N4O11 — CID 70650984

IUPACN-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(N)=O)cc2OCC(C)C)ccc1NC(=O)CNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C45H42N4O11/c1-23(2)21-57-38-16-25(41(46)53)6-13-35(38)49-43(55)27-7-14-34(39(17-27)58-22-24(3)4)48-40(52)20-47-42(54)26-5-10-30-33(15-26)45(60-44(30)56)31-11-8-28(50)18-36(31)59-37-19-29(51)9-12-32(37)45/h5-19,23-24,50-51H,20-22H2,1-4H3,(H2,46,53)(H,47,54)(H,48,52)(H,49,55)
InChIKeyZPTKESCPNFHMPP-UHFFFAOYSA-N
MW814.85 g/mol
LogP6.46
Rot. Bonds13

About N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (PubChem CID 70650984) has the molecular formula C45H42N4O11 and a molecular weight of 814.85 g/mol. Its IUPAC name is N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
PubChem CID70650984
Molecular FormulaC45H42N4O11
Molecular Weight814.85 g/mol
Exact Mass814.29
IUPAC NameN-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
SMILESCC(C)COc1cc(C(=O)Nc2ccc(C(N)=O)cc2OCC(C)C)ccc1NC(=O)CNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C45H42N4O11/c1-23(2)21-57-38-16-25(41(46)53)6-13-35(38)49-43(55)27-7-14-34(39(17-27)58-22-24(3)4)48-40(52)20-47-42(54)26-5-10-30-33(15-26)45(60-44(30)56)31-11-8-28(50)18-36(31)59-37-19-29(51)9-12-32(37)45/h5-19,23-24,50-51H,20-22H2,1-4H3,(H2,46,53)(H,47,54)(H,48,52)(H,49,55)
InChIKeyZPTKESCPNFHMPP-UHFFFAOYSA-N
XLogP6.46
TPSA224.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 56.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide with MolForge

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Related Compounds

4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid
CID 54755618
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
N-[2-(2-aminoethoxy)ethyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 145379120
2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
CID 137481418
[2-[2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)hydrazinyl]-2-oxoethyl]sulfanylphosphonic acid
CID 3083452
N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 67368686
4-(aminomethyl)benzaldehyde;3',6'-dihydroxy-N-[6-(methylamino)hexyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 169149845
5-(aminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydrochloride
CID 67619048
(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide
CID 88883607
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-2-iodoacetamide
CID 68662569
methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
CID 71747586
N-[2-(4-hydroxy-2-propoxyanilino)-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 100636227

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The IUPAC name of N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide (CID 70650984) is N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide.
What is the SMILES notation for N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The canonical SMILES for N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is CC(C)COc1cc(C(=O)Nc2ccc(C(N)=O)cc2OCC(C)C)ccc1NC(=O)CNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
The InChIKey is ZPTKESCPNFHMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N4O11/c1-23(2)21-57-38-16-25(41(46)53)6-13-35(38)49-43(55)27-7-14-34(39(17-27)58-22-24(3)4)48-40(52)20-47-42(54)26-5-10-30-33(15-26)45(60-44(30)56)31-11-8-28(50)18-36(31)59-37-19-29(51)9-12-32(37)45/h5-19,23-24,50-51H,20-22H2,1-4H3,(H2,46,53)(H,47,54)(H,48,52)(H,49,55).
What are the key properties of N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide?
N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide has a molecular weight of 814.85 g/mol, XLogP of 6.46, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-2-oxoethyl]-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide is sourced from PubChem (CID 70650984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).