2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C36H37N3O10S — CID 86690518

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O
InChIInChI=1S/C36H37N3O10S/c1-36(2,3)49-35(47)38-14-6-4-5-13-37-30(42)19-50-29-18-31(43)39(33(29)44)20-7-10-23(26(15-20)34(45)46)32-24-11-8-21(40)16-27(24)48-28-17-22(41)9-12-25(28)32/h7-12,15-17,29,40H,4-6,13-14,18-19H2,1-3H3,(H,37,42)(H,38,47)(H,45,46)
InChIKeyWFOHOFCGJXYPQH-UHFFFAOYSA-N
MW703.77 g/mol
LogP5.14
Rot. Bonds12

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 86690518) has the molecular formula C36H37N3O10S and a molecular weight of 703.77 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID86690518
Molecular FormulaC36H37N3O10S
Molecular Weight703.77 g/mol
Exact Mass703.22
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O
InChIInChI=1S/C36H37N3O10S/c1-36(2,3)49-35(47)38-14-6-4-5-13-37-30(42)19-50-29-18-31(43)39(33(29)44)20-7-10-23(26(15-20)34(45)46)32-24-11-8-21(40)16-27(24)48-28-17-22(41)9-12-25(28)32/h7-12,15-17,29,40H,4-6,13-14,18-19H2,1-3H3,(H,37,42)(H,38,47)(H,45,46)
InChIKeyWFOHOFCGJXYPQH-UHFFFAOYSA-N
XLogP5.14
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 86690518) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is CC(C)(C)OC(=O)NCCCCCNC(=O)CSC1CC(=O)N(c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)C1=O.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is WFOHOFCGJXYPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O10S/c1-36(2,3)49-35(47)38-14-6-4-5-13-37-30(42)19-50-29-18-31(43)39(33(29)44)20-7-10-23(26(15-20)34(45)46)32-24-11-8-21(40)16-27(24)48-28-17-22(41)9-12-25(28)32/h7-12,15-17,29,40H,4-6,13-14,18-19H2,1-3H3,(H,37,42)(H,38,47)(H,45,46).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 703.77 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[3-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 86690518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).