4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid

C48H48N4O10 — CID 161473903

IUPAC4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESC/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CCCCN)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1
InChIInChI=1S/C48H48N4O10/c1-27(24-30-9-17-36(53)18-10-30)41(54)25-31-7-11-32(12-8-31)42(55)26-34(6-4-5-23-49)46(59)50-35-15-13-33(14-16-35)45(58)51-39-21-19-37(43(56)28(39)2)47(60)52-40-22-20-38(48(61)62)44(57)29(40)3/h7-22,24,34,53,56-57H,4-6,23,25-26,49H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,61,62)/b27-24+
InChIKeyDMFOXANVXPUTFN-SOYKGTTHSA-N
MW840.93 g/mol
LogP7.79
Rot. Bonds18

About 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid

4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid (PubChem CID 161473903) has the molecular formula C48H48N4O10 and a molecular weight of 840.93 g/mol. Its IUPAC name is 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
PubChem CID161473903
Molecular FormulaC48H48N4O10
Molecular Weight840.93 g/mol
Exact Mass840.34
IUPAC Name4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
SMILESC/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CCCCN)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1
InChIInChI=1S/C48H48N4O10/c1-27(24-30-9-17-36(53)18-10-30)41(54)25-31-7-11-32(12-8-31)42(55)26-34(6-4-5-23-49)46(59)50-35-15-13-33(14-16-35)45(58)51-39-21-19-37(43(56)28(39)2)47(60)52-40-22-20-38(48(61)62)44(57)29(40)3/h7-22,24,34,53,56-57H,4-6,23,25-26,49H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,61,62)/b27-24+
InChIKeyDMFOXANVXPUTFN-SOYKGTTHSA-N
XLogP7.79
TPSA245.45 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.93
LogP ≤ 57.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid (CID 161473903) is 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid is C/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CCCCN)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1.
What is the InChIKey of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?
The InChIKey is DMFOXANVXPUTFN-SOYKGTTHSA-N. The full InChI is InChI=1S/C48H48N4O10/c1-27(24-30-9-17-36(53)18-10-30)41(54)25-31-7-11-32(12-8-31)42(55)26-34(6-4-5-23-49)46(59)50-35-15-13-33(14-16-35)45(58)51-39-21-19-37(43(56)28(39)2)47(60)52-40-22-20-38(48(61)62)44(57)29(40)3/h7-22,24,34,53,56-57H,4-6,23,25-26,49H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,61,62)/b27-24+.
What are the key properties of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid?
4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid has a molecular weight of 840.93 g/mol, XLogP of 7.79, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 161473903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).