4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid

C43H54N6O10 — CID 91150275

IUPAC4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid
SMILESCc1c(CC(C)(CC(CN)CC(C)(CC(C)(C)C(=O)Nc2ccc(C(=O)O)cc2)C(=O)OCCNC(=O)Nc2ccc(O)cc2)C(N)=O)c(O)n(-c2ccccc2)c1O
InChIInChI=1S/C43H54N6O10/c1-26-33(35(52)49(34(26)51)31-9-7-6-8-10-31)23-42(4,37(45)55)21-27(24-44)22-43(5,25-41(2,3)38(56)47-29-13-11-28(12-14-29)36(53)54)39(57)59-20-19-46-40(58)48-30-15-17-32(50)18-16-30/h6-18,27,50-52H,19-25,44H2,1-5H3,(H2,45,55)(H,47,56)(H,53,54)(H2,46,48,58)
InChIKeyHHLKILNZJVUGAZ-UHFFFAOYSA-N
MW814.94 g/mol
LogP5.42
Rot. Bonds19

About 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid

4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid (PubChem CID 91150275) has the molecular formula C43H54N6O10 and a molecular weight of 814.94 g/mol. Its IUPAC name is 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid
PubChem CID91150275
Molecular FormulaC43H54N6O10
Molecular Weight814.94 g/mol
Exact Mass814.39
IUPAC Name4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid
SMILESCc1c(CC(C)(CC(CN)CC(C)(CC(C)(C)C(=O)Nc2ccc(C(=O)O)cc2)C(=O)OCCNC(=O)Nc2ccc(O)cc2)C(N)=O)c(O)n(-c2ccccc2)c1O
InChIInChI=1S/C43H54N6O10/c1-26-33(35(52)49(34(26)51)31-9-7-6-8-10-31)23-42(4,37(45)55)21-27(24-44)22-43(5,25-41(2,3)38(56)47-29-13-11-28(12-14-29)36(53)54)39(57)59-20-19-46-40(58)48-30-15-17-32(50)18-16-30/h6-18,27,50-52H,19-25,44H2,1-5H3,(H2,45,55)(H,47,56)(H,53,54)(H2,46,48,58)
InChIKeyHHLKILNZJVUGAZ-UHFFFAOYSA-N
XLogP5.42
TPSA268.56 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500814.94
LogP ≤ 55.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid?
The IUPAC name of 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid (CID 91150275) is 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid is Cc1c(CC(C)(CC(CN)CC(C)(CC(C)(C)C(=O)Nc2ccc(C(=O)O)cc2)C(=O)OCCNC(=O)Nc2ccc(O)cc2)C(N)=O)c(O)n(-c2ccccc2)c1O.
What is the InChIKey of 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid?
The InChIKey is HHLKILNZJVUGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N6O10/c1-26-33(35(52)49(34(26)51)31-9-7-6-8-10-31)23-42(4,37(45)55)21-27(24-44)22-43(5,25-41(2,3)38(56)47-29-13-11-28(12-14-29)36(53)54)39(57)59-20-19-46-40(58)48-30-15-17-32(50)18-16-30/h6-18,27,50-52H,19-25,44H2,1-5H3,(H2,45,55)(H,47,56)(H,53,54)(H2,46,48,58).
What are the key properties of 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid?
4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid has a molecular weight of 814.94 g/mol, XLogP of 5.42, 19 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-amino-6-(aminomethyl)-8-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-4-[2-[(4-hydroxyphenyl)carbamoylamino]ethoxycarbonyl]-2,2,4,8-tetramethyl-9-oxononanoyl]amino]benzoic acid is sourced from PubChem (CID 91150275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).