5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide

C77H83N8O12PS — CID 163746771

IUPAC5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide
SMILESCOc1ccc(C(OCC2=C(OP(OCCC#N)N(C(C)C)C(C)C)C[C@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccccc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C77H83N8O12PS/c1-50(2)85(51(3)4)98(94-44-18-37-78)97-65-47-69(95-66(65)49-93-77(55-22-8-7-9-23-55,56-29-33-58(91-5)34-30-56)57-31-35-59(92-6)36-32-57)83-48-54(74(87)80-75(83)88)19-10-13-28-68(86)79-38-43-84-76(62-26-11-12-27-67(62)99(84,89)90)63-45-52-20-14-39-81-41-16-24-60(70(52)81)72(63)96-73-61-25-17-42-82-40-15-21-53(71(61)82)46-64(73)76/h7-9,11-12,22-23,26-27,29-36,45-46,48,50-51,69H,13-18,20-21,24-25,28,38-44,47,49H2,1-6H3,(H,79,86)(H,80,87,88)/t69-,98?/m1/s1
InChIKeyLMNQXOPIAGQYOK-OMXURGMLSA-N
MW1375.60 g/mol
LogP11.73
Rot. Bonds22

About 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide

5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide (PubChem CID 163746771) has the molecular formula C77H83N8O12PS and a molecular weight of 1375.60 g/mol. Its IUPAC name is 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide.

Molecular Properties

Compound Name5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide
PubChem CID163746771
Molecular FormulaC77H83N8O12PS
Molecular Weight1375.60 g/mol
Exact Mass1374.56
IUPAC Name5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide
SMILESCOc1ccc(C(OCC2=C(OP(OCCC#N)N(C(C)C)C(C)C)C[C@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccccc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C77H83N8O12PS/c1-50(2)85(51(3)4)98(94-44-18-37-78)97-65-47-69(95-66(65)49-93-77(55-22-8-7-9-23-55,56-29-33-58(91-5)34-30-56)57-31-35-59(92-6)36-32-57)83-48-54(74(87)80-75(83)88)19-10-13-28-68(86)79-38-43-84-76(62-26-11-12-27-67(62)99(84,89)90)63-45-52-20-14-39-81-41-16-24-60(70(52)81)72(63)96-73-61-25-17-42-82-40-15-21-53(71(61)82)46-64(73)76/h7-9,11-12,22-23,26-27,29-36,45-46,48,50-51,69H,13-18,20-21,24-25,28,38-44,47,49H2,1-6H3,(H,79,86)(H,80,87,88)/t69-,98?/m1/s1
InChIKeyLMNQXOPIAGQYOK-OMXURGMLSA-N
XLogP11.73
TPSA219.46 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.60
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide?
The IUPAC name of 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide (CID 163746771) is 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide.
What is the SMILES notation for 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide?
The canonical SMILES for 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide is COc1ccc(C(OCC2=C(OP(OCCC#N)N(C(C)C)C(C)C)C[C@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccccc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide?
The InChIKey is LMNQXOPIAGQYOK-OMXURGMLSA-N. The full InChI is InChI=1S/C77H83N8O12PS/c1-50(2)85(51(3)4)98(94-44-18-37-78)97-65-47-69(95-66(65)49-93-77(55-22-8-7-9-23-55,56-29-33-58(91-5)34-30-56)57-31-35-59(92-6)36-32-57)83-48-54(74(87)80-75(83)88)19-10-13-28-68(86)79-38-43-84-76(62-26-11-12-27-67(62)99(84,89)90)63-45-52-20-14-39-81-41-16-24-60(70(52)81)72(63)96-73-61-25-17-42-82-40-15-21-53(71(61)82)46-64(73)76/h7-9,11-12,22-23,26-27,29-36,45-46,48,50-51,69H,13-18,20-21,24-25,28,38-44,47,49H2,1-6H3,(H,79,86)(H,80,87,88)/t69-,98?/m1/s1.
What are the key properties of 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide?
5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide has a molecular weight of 1375.60 g/mol, XLogP of 11.73, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,3-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(1,1-dioxospiro[1,2-benzothiazole-3,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-2-yl)ethyl]pent-4-ynamide is sourced from PubChem (CID 163746771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).