(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide

C43H35F3N4O10 — CID 58932109

IUPAC(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c1
InChIInChI=1S/C43H35F3N4O10/c1-2-3-7-34(53)29(22-47)40(56)50-25-10-14-33(43(44,45)46)35(19-25)58-17-6-4-5-8-38(54)48-23-39(55)49-24-9-13-30-28(18-24)41(57)60-42(30)31-15-11-26(51)20-36(31)59-37-21-27(52)12-16-32(37)42/h1,9-16,18-21,51-53H,3-8,17,23H2,(H,48,54)(H,49,55)(H,50,56)/b34-29-
InChIKeyHPJSTVIZZAJEPB-BNIPGBBVSA-N
MW824.76 g/mol
LogP7.07
Rot. Bonds14

About (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide

(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide (PubChem CID 58932109) has the molecular formula C43H35F3N4O10 and a molecular weight of 824.76 g/mol. Its IUPAC name is (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide
PubChem CID58932109
Molecular FormulaC43H35F3N4O10
Molecular Weight824.76 g/mol
Exact Mass824.23
IUPAC Name(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide
SMILESC#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c1
InChIInChI=1S/C43H35F3N4O10/c1-2-3-7-34(53)29(22-47)40(56)50-25-10-14-33(43(44,45)46)35(19-25)58-17-6-4-5-8-38(54)48-23-39(55)49-24-9-13-30-28(18-24)41(57)60-42(30)31-15-11-26(51)20-36(31)59-37-21-27(52)12-16-32(37)42/h1,9-16,18-21,51-53H,3-8,17,23H2,(H,48,54)(H,49,55)(H,50,56)/b34-29-
InChIKeyHPJSTVIZZAJEPB-BNIPGBBVSA-N
XLogP7.07
TPSA216.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500824.76
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide?
The IUPAC name of (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide (CID 58932109) is (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide.
What is the SMILES notation for (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide?
The canonical SMILES for (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide is C#CCC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)c(OCCCCCC(=O)NCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)c1.
What is the InChIKey of (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide?
The InChIKey is HPJSTVIZZAJEPB-BNIPGBBVSA-N. The full InChI is InChI=1S/C43H35F3N4O10/c1-2-3-7-34(53)29(22-47)40(56)50-25-10-14-33(43(44,45)46)35(19-25)58-17-6-4-5-8-38(54)48-23-39(55)49-24-9-13-30-28(18-24)41(57)60-42(30)31-15-11-26(51)20-36(31)59-37-21-27(52)12-16-32(37)42/h1,9-16,18-21,51-53H,3-8,17,23H2,(H,48,54)(H,49,55)(H,50,56)/b34-29-.
What are the key properties of (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide?
(Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide has a molecular weight of 824.76 g/mol, XLogP of 7.07, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[3-[6-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-6-oxohexoxy]-4-(trifluoromethyl)phenyl]-3-hydroxyhept-2-en-6-ynamide is sourced from PubChem (CID 58932109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).