5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C44H48N4O14S — CID 88533078

IUPAC5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)C[C@H](NC(=O)CSCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCCCCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C44H48N4O14S/c49-27-10-13-30-34(22-27)61-35-23-28(50)11-14-31(35)41(30)29-12-9-26(21-32(29)44(59)60)42(57)45-18-7-5-3-1-2-4-6-8-19-46-43(58)33(24-39(54)55)47-36(51)25-63-20-17-40(56)62-48-37(52)15-16-38(48)53/h9-14,21-23,33,49H,1-8,15-20,24-25H2,(H,45,57)(H,46,58)(H,47,51)(H,54,55)(H,59,60)/t33-/m0/s1
InChIKeyFMNGYMCZCPQAOZ-XIFFEERXSA-N
MW888.95 g/mol
LogP4.63
Rot. Bonds24

About 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 88533078) has the molecular formula C44H48N4O14S and a molecular weight of 888.95 g/mol. Its IUPAC name is 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID88533078
Molecular FormulaC44H48N4O14S
Molecular Weight888.95 g/mol
Exact Mass888.29
IUPAC Name5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)C[C@H](NC(=O)CSCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCCCCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C44H48N4O14S/c49-27-10-13-30-34(22-27)61-35-23-28(50)11-14-31(35)41(30)29-12-9-26(21-32(29)44(59)60)42(57)45-18-7-5-3-1-2-4-6-8-19-46-43(58)33(24-39(54)55)47-36(51)25-63-20-17-40(56)62-48-37(52)15-16-38(48)53/h9-14,21-23,33,49H,1-8,15-20,24-25H2,(H,45,57)(H,46,58)(H,47,51)(H,54,55)(H,59,60)/t33-/m0/s1
InChIKeyFMNGYMCZCPQAOZ-XIFFEERXSA-N
XLogP4.63
TPSA276.02 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 54.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 88533078) is 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)C[C@H](NC(=O)CSCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCCCCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is FMNGYMCZCPQAOZ-XIFFEERXSA-N. The full InChI is InChI=1S/C44H48N4O14S/c49-27-10-13-30-34(22-27)61-35-23-28(50)11-14-31(35)41(30)29-12-9-26(21-32(29)44(59)60)42(57)45-18-7-5-3-1-2-4-6-8-19-46-43(58)33(24-39(54)55)47-36(51)25-63-20-17-40(56)62-48-37(52)15-16-38(48)53/h9-14,21-23,33,49H,1-8,15-20,24-25H2,(H,45,57)(H,46,58)(H,47,51)(H,54,55)(H,59,60)/t33-/m0/s1.
What are the key properties of 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 888.95 g/mol, XLogP of 4.63, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[[(2S)-3-carboxy-2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]propanoyl]amino]decylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 88533078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).