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

C38H40N4O9S — CID 11520515

IUPAC1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21
InChIInChI=1S/C38H40N4O9S/c43-21-31(46)29-6-4-17-42(29)35(48)30-7-5-16-41(30)34(47)8-2-1-3-15-39-37(52)40-22-9-12-26-25(18-22)36(49)51-38(26)27-13-10-23(44)19-32(27)50-33-20-24(45)11-14-28(33)38/h9-14,18-20,29-30,43-45H,1-8,15-17,21H2,(H2,39,40,52)/t29-,30-/m0/s1
InChIKeyYAXCIEXLBXUFMH-KYJUHHDHSA-N
MW728.82 g/mol
LogP4.06
Rot. Bonds10

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

1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea (PubChem CID 11520515) has the molecular formula C38H40N4O9S and a molecular weight of 728.82 g/mol. Its IUPAC name is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea.

Molecular Properties

Compound Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea
PubChem CID11520515
Molecular FormulaC38H40N4O9S
Molecular Weight728.82 g/mol
Exact Mass728.25
IUPAC Name1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCCC(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)CO)cc21
InChIInChI=1S/C38H40N4O9S/c43-21-31(46)29-6-4-17-42(29)35(48)30-7-5-16-41(30)34(47)8-2-1-3-15-39-37(52)40-22-9-12-26-25(18-22)36(49)51-38(26)27-13-10-23(44)19-32(27)50-33-20-24(45)11-14-28(33)38/h9-14,18-20,29-30,43-45H,1-8,15-17,21H2,(H2,39,40,52)/t29-,30-/m0/s1
InChIKeyYAXCIEXLBXUFMH-KYJUHHDHSA-N
XLogP4.06
TPSA177.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.82
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[({5-[(2S)-2-({2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}formamido)-4-carboxybutanamido]pentyl}carbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 44421434
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-6-[[6-(carbamothioylamino)-3',6'-dihydroxyspiro[1H-2-benzofuran-3,9'-xanthene]-1-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(4-carbamimidoylcyclohexyl)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 122197319
FITC-hyodeoxycholic acid
CID 155530360
H-Tyr-Pro-Phe-Phe-NH-(CH2)5-NH-(C=S)-NH-fluorescein
CID 11593284
4-fluoresceinthiocarbamoyl-glycyl-L-prolyl-2(S)-(hydroxyacetyl)pyrrolidine
CID 11643255
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[[(2R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]phenyl]thiourea
CID 15115513
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]ethyl]phenyl]thiourea
CID 15115514
1-(3',6'-Dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[4-[2-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]ethyl]phenyl]thiourea
CID 15115515
(S)-1-(4,4-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-(2-{3-[3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-phenyl]-thioureido}-ethyl)-4-phenyl-butyl ester
CID 44368603
(S)-1-(4,4-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3-{3-[3-carboxy-4-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-phenyl]-thioureido}-propyl ester
CID 44368605
5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 44561267
(4S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-4-methylpentanoyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 90655040

Frequently Asked Questions

What is the IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea?
The IUPAC name of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea (CID 11520515) is 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea.
What is the SMILES notation for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea?
The canonical SMILES for 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCCC(=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-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea?
The InChIKey is YAXCIEXLBXUFMH-KYJUHHDHSA-N. The full InChI is InChI=1S/C38H40N4O9S/c43-21-31(46)29-6-4-17-42(29)35(48)30-7-5-16-41(30)34(47)8-2-1-3-15-39-37(52)40-22-9-12-26-25(18-22)36(49)51-38(26)27-13-10-23(44)19-32(27)50-33-20-24(45)11-14-28(33)38/h9-14,18-20,29-30,43-45H,1-8,15-17,21H2,(H2,39,40,52)/t29-,30-/m0/s1.
What are the key properties of 1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea?
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea has a molecular weight of 728.82 g/mol, XLogP of 4.06, 10 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-[6-[(2S)-2-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-6-oxohexyl]thiourea is sourced from PubChem (CID 11520515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).