5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid

C46H60N6O10 — CID 123651584

IUPAC5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid
SMILESCC(=O)CCCC(CCNCCCCc1ccccc1)C(=O)NC(CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)NCCC(NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C46H60N6O10/c1-30(53)12-9-16-32(23-27-47-26-8-7-15-31-13-5-4-6-14-31)42(57)50-36(43(58)48-28-24-37(46(61)62)49-39(54)19-11-20-40(55)56)25-29-52-44(59)34-18-10-17-33-38(51(2)3)22-21-35(41(33)34)45(52)60/h4-6,10,13-14,17-18,21-22,32,36-37,47H,7-9,11-12,15-16,19-20,23-29H2,1-3H3,(H,48,58)(H,49,54)(H,50,57)(H,55,56)(H,61,62)
InChIKeyALSSCOXSFSQHOY-UHFFFAOYSA-N
MW857.02 g/mol
LogP4.09
Rot. Bonds28

About 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid

5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid (PubChem CID 123651584) has the molecular formula C46H60N6O10 and a molecular weight of 857.02 g/mol. Its IUPAC name is 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid
PubChem CID123651584
Molecular FormulaC46H60N6O10
Molecular Weight857.02 g/mol
Exact Mass856.44
IUPAC Name5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid
SMILESCC(=O)CCCC(CCNCCCCc1ccccc1)C(=O)NC(CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)NCCC(NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C46H60N6O10/c1-30(53)12-9-16-32(23-27-47-26-8-7-15-31-13-5-4-6-14-31)42(57)50-36(43(58)48-28-24-37(46(61)62)49-39(54)19-11-20-40(55)56)25-29-52-44(59)34-18-10-17-33-38(51(2)3)22-21-35(41(33)34)45(52)60/h4-6,10,13-14,17-18,21-22,32,36-37,47H,7-9,11-12,15-16,19-20,23-29H2,1-3H3,(H,48,58)(H,49,54)(H,50,57)(H,55,56)(H,61,62)
InChIKeyALSSCOXSFSQHOY-UHFFFAOYSA-N
XLogP4.09
TPSA231.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.02
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid (CID 123651584) is 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid is CC(=O)CCCC(CCNCCCCc1ccccc1)C(=O)NC(CCN1C(=O)c2cccc3c(N(C)C)ccc(c23)C1=O)C(=O)NCCC(NC(=O)CCCC(=O)O)C(=O)O.
What is the InChIKey of 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid?
The InChIKey is ALSSCOXSFSQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N6O10/c1-30(53)12-9-16-32(23-27-47-26-8-7-15-31-13-5-4-6-14-31)42(57)50-36(43(58)48-28-24-37(46(61)62)49-39(54)19-11-20-40(55)56)25-29-52-44(59)34-18-10-17-33-38(51(2)3)22-21-35(41(33)34)45(52)60/h4-6,10,13-14,17-18,21-22,32,36-37,47H,7-9,11-12,15-16,19-20,23-29H2,1-3H3,(H,48,58)(H,49,54)(H,50,57)(H,55,56)(H,61,62).
What are the key properties of 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid?
5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid has a molecular weight of 857.02 g/mol, XLogP of 4.09, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-carboxy-3-[[4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-[[6-oxo-2-[2-(4-phenylbutylamino)ethyl]heptanoyl]amino]butanoyl]amino]propyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 123651584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).