2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid

C51H60N4O11 — CID 159734029

IUPAC2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid
SMILESCCCCOC(=O)C(C)CCC(CCC(CCC(CC)C(=O)Nc1ccc(C(O)=C(/N=N/c2cc(C(=O)OC)ccc2C(=O)OC)C(=O)Nc2ccccc2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C51H60N4O11/c1-6-8-31-66-49(61)33(3)19-20-36(35-15-11-9-12-16-35)22-24-38(48(59)60)23-21-34(7-2)46(57)52-41-28-25-37(26-29-41)45(56)44(47(58)53-40-17-13-10-14-18-40)55-54-43-32-39(50(62)64-4)27-30-42(43)51(63)65-5/h9-18,25-30,32-34,36,38,56H,6-8,19-24,31H2,1-5H3,(H,52,57)(H,53,58)(H,59,60)/b45-44?,55-54+
InChIKeyMIZCMKDSWDIUCR-YVYYYYALSA-N
MW905.06 g/mol
LogP10.68
Rot. Bonds25

About 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid

2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid (PubChem CID 159734029) has the molecular formula C51H60N4O11 and a molecular weight of 905.06 g/mol. Its IUPAC name is 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid
PubChem CID159734029
Molecular FormulaC51H60N4O11
Molecular Weight905.06 g/mol
Exact Mass904.43
IUPAC Name2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid
SMILESCCCCOC(=O)C(C)CCC(CCC(CCC(CC)C(=O)Nc1ccc(C(O)=C(/N=N/c2cc(C(=O)OC)ccc2C(=O)OC)C(=O)Nc2ccccc2)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C51H60N4O11/c1-6-8-31-66-49(61)33(3)19-20-36(35-15-11-9-12-16-35)22-24-38(48(59)60)23-21-34(7-2)46(57)52-41-28-25-37(26-29-41)45(56)44(47(58)53-40-17-13-10-14-18-40)55-54-43-32-39(50(62)64-4)27-30-42(43)51(63)65-5/h9-18,25-30,32-34,36,38,56H,6-8,19-24,31H2,1-5H3,(H,52,57)(H,53,58)(H,59,60)/b45-44?,55-54+
InChIKeyMIZCMKDSWDIUCR-YVYYYYALSA-N
XLogP10.68
TPSA219.35 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid with MolForge

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Related Compounds

2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane
CID 159577783
methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate
CID 158214242
3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide
CID 158071735
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 152774541
dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309062
dimethyl 2-[[(2S)-1-[4-[[(2S)-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 99649639
dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 149141514
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541015
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid?
The IUPAC name of 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid (CID 159734029) is 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid.
What is the SMILES notation for 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid?
The canonical SMILES for 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid is CCCCOC(=O)C(C)CCC(CCC(CCC(CC)C(=O)Nc1ccc(C(O)=C(/N=N/c2cc(C(=O)OC)ccc2C(=O)OC)C(=O)Nc2ccccc2)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid?
The InChIKey is MIZCMKDSWDIUCR-YVYYYYALSA-N. The full InChI is InChI=1S/C51H60N4O11/c1-6-8-31-66-49(61)33(3)19-20-36(35-15-11-9-12-16-35)22-24-38(48(59)60)23-21-34(7-2)46(57)52-41-28-25-37(26-29-41)45(56)44(47(58)53-40-17-13-10-14-18-40)55-54-43-32-39(50(62)64-4)27-30-42(43)51(63)65-5/h9-18,25-30,32-34,36,38,56H,6-8,19-24,31H2,1-5H3,(H,52,57)(H,53,58)(H,59,60)/b45-44?,55-54+.
What are the key properties of 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid?
2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid has a molecular weight of 905.06 g/mol, XLogP of 10.68, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid is sourced from PubChem (CID 159734029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).