1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea

C34H32N4O9S — CID 11643255

IUPAC1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21
InChIInChI=1S/C34H32N4O9S/c39-17-27(42)25-3-1-12-38(25)31(44)26-4-2-11-37(26)30(43)16-35-33(48)36-18-5-8-22-21(13-18)32(45)47-34(22)23-9-6-19(40)14-28(23)46-29-15-20(41)7-10-24(29)34/h5-10,13-15,25-26,39-41H,1-4,11-12,16-17H2,(H2,35,36,48)/t25-,26-/m0/s1
InChIKeyHSFYAKMBYIQVRT-UIOOFZCWSA-N
MW672.72 g/mol
LogP2.50
Rot. Bonds6

About 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea (PubChem CID 11643255) has the molecular formula C34H32N4O9S and a molecular weight of 672.72 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea.

Molecular Properties

Compound Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea
PubChem CID11643255
Molecular FormulaC34H32N4O9S
Molecular Weight672.72 g/mol
Exact Mass672.19
IUPAC Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21
InChIInChI=1S/C34H32N4O9S/c39-17-27(42)25-3-1-12-38(25)31(44)26-4-2-11-37(26)30(43)16-35-33(48)36-18-5-8-22-21(13-18)32(45)47-34(22)23-9-6-19(40)14-28(23)46-29-15-20(41)7-10-24(29)34/h5-10,13-15,25-26,39-41H,1-4,11-12,16-17H2,(H2,35,36,48)/t25-,26-/m0/s1
InChIKeyHSFYAKMBYIQVRT-UIOOFZCWSA-N
XLogP2.50
TPSA177.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.72
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea?
The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea (CID 11643255) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea.
What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea?
The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21.
What is the InChIKey of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea?
The InChIKey is HSFYAKMBYIQVRT-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H32N4O9S/c39-17-27(42)25-3-1-12-38(25)31(44)26-4-2-11-37(26)30(43)16-35-33(48)36-18-5-8-22-21(13-18)32(45)47-34(22)23-9-6-19(40)14-28(23)46-29-15-20(41)7-10-24(29)34/h5-10,13-15,25-26,39-41H,1-4,11-12,16-17H2,(H2,35,36,48)/t25-,26-/m0/s1.
What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea?
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea has a molecular weight of 672.72 g/mol, XLogP of 2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[2-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]thiourea is sourced from PubChem (CID 11643255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).