[6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C79H89N6O17P — CID 155885754

IUPAC[6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OCC2OC(n3cc(C=CC(=O)NCCCCCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(OC(=O)C(C)(C)C)cc5Oc5cc(OC(=O)C(C)(C)C)ccc54)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C79H89N6O17P/c1-49(2)85(50(3)4)103(96-42-20-39-80)102-66-46-69(100-67(66)48-95-78(53-21-16-15-17-22-53,54-25-29-56(93-11)30-26-54)55-27-31-57(94-12)32-28-55)84-47-52(71(88)83-75(84)92)24-38-68(86)81-40-18-13-14-19-41-82-70(87)51-23-35-60-63(43-51)79(101-72(60)89)61-36-33-58(97-73(90)76(5,6)7)44-64(61)99-65-45-59(34-37-62(65)79)98-74(91)77(8,9)10/h15-17,21-38,43-45,47,49-50,66-67,69H,13-14,18-20,40-42,46,48H2,1-12H3,(H,81,86)(H,82,87)(H,83,88,92)
InChIKeyCADOGPWQRZBAGJ-UHFFFAOYSA-N
MW1425.58 g/mol
LogP13.10
Rot. Bonds29

About [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 155885754) has the molecular formula C79H89N6O17P and a molecular weight of 1425.58 g/mol. Its IUPAC name is [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
PubChem CID155885754
Molecular FormulaC79H89N6O17P
Molecular Weight1425.58 g/mol
Exact Mass1424.60
IUPAC Name[6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(OCC2OC(n3cc(C=CC(=O)NCCCCCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(OC(=O)C(C)(C)C)cc5Oc5cc(OC(=O)C(C)(C)C)ccc54)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C79H89N6O17P/c1-49(2)85(50(3)4)103(96-42-20-39-80)102-66-46-69(100-67(66)48-95-78(53-21-16-15-17-22-53,54-25-29-56(93-11)30-26-54)55-27-31-57(94-12)32-28-55)84-47-52(71(88)83-75(84)92)24-38-68(86)81-40-18-13-14-19-41-82-70(87)51-23-35-60-63(43-51)79(101-72(60)89)61-36-33-58(97-73(90)76(5,6)7)44-64(61)99-65-45-59(34-37-62(65)79)98-74(91)77(8,9)10/h15-17,21-38,43-45,47,49-50,66-67,69H,13-14,18-20,40-42,46,48H2,1-12H3,(H,81,86)(H,82,87)(H,83,88,92)
InChIKeyCADOGPWQRZBAGJ-UHFFFAOYSA-N
XLogP13.10
TPSA283.60 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001425.58
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 155885754) is [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is COc1ccc(C(OCC2OC(n3cc(C=CC(=O)NCCCCCCNC(=O)c4ccc5c(c4)C4(OC5=O)c5ccc(OC(=O)C(C)(C)C)cc5Oc5cc(OC(=O)C(C)(C)C)ccc54)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The InChIKey is CADOGPWQRZBAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H89N6O17P/c1-49(2)85(50(3)4)103(96-42-20-39-80)102-66-46-69(100-67(66)48-95-78(53-21-16-15-17-22-53,54-25-29-56(93-11)30-26-54)55-27-31-57(94-12)32-28-55)84-47-52(71(88)83-75(84)92)24-38-68(86)81-40-18-13-14-19-41-82-70(87)51-23-35-60-63(43-51)79(101-72(60)89)61-36-33-58(97-73(90)76(5,6)7)44-64(61)99-65-45-59(34-37-62(65)79)98-74(91)77(8,9)10/h15-17,21-38,43-45,47,49-50,66-67,69H,13-14,18-20,40-42,46,48H2,1-12H3,(H,81,86)(H,82,87)(H,83,88,92).
What are the key properties of [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
[6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 1425.58 g/mol, XLogP of 13.10, 29 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[3-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155885754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).