5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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

C77H85N8O10PS — CID 174203310

IUPAC5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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
SMILESCc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccccc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C77H85N8O10PS/c1-50(2)85(51(3)4)96(92-44-18-37-78)95-65-47-69(93-66(65)49-91-77(57-22-8-7-9-23-57,58-33-29-52(5)30-34-58)59-35-31-53(6)32-36-59)83-48-56(74(87)80-75(83)88)19-10-13-28-68(86)79-38-43-84-76(62-26-11-12-27-67(62)97(84,89)90)63-45-54-20-14-39-81-41-16-24-60(70(54)81)72(63)94-73-61-25-17-42-82-40-15-21-55(71(61)82)46-64(73)76/h7-9,11-12,22-23,26-27,29-36,45-46,48,50-51,65-66,69H,13-18,20-21,24-25,28,38-44,47,49H2,1-6H3,(H,79,86)(H,80,87,88)/t65?,66-,69-,96?/m1/s1
InChIKeyMOBVULJEQYLKSC-QRKQESRMSA-N
MW1345.61 g/mol
LogP11.86
Rot. Bonds20

About 5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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 174203310) has the molecular formula C77H85N8O10PS and a molecular weight of 1345.61 g/mol. Its IUPAC name is 5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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 CID174203310
Molecular FormulaC77H85N8O10PS
Molecular Weight1345.61 g/mol
Exact Mass1344.58
IUPAC Name5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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
SMILESCc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccccc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C77H85N8O10PS/c1-50(2)85(51(3)4)96(92-44-18-37-78)95-65-47-69(93-66(65)49-91-77(57-22-8-7-9-23-57,58-33-29-52(5)30-34-58)59-35-31-53(6)32-36-59)83-48-56(74(87)80-75(83)88)19-10-13-28-68(86)79-38-43-84-76(62-26-11-12-27-67(62)97(84,89)90)63-45-54-20-14-39-81-41-16-24-60(70(54)81)72(63)94-73-61-25-17-42-82-40-15-21-55(71(61)82)46-64(73)76/h7-9,11-12,22-23,26-27,29-36,45-46,48,50-51,65-66,69H,13-18,20-21,24-25,28,38-44,47,49H2,1-6H3,(H,79,86)(H,80,87,88)/t65?,66-,69-,96?/m1/s1
InChIKeyMOBVULJEQYLKSC-QRKQESRMSA-N
XLogP11.86
TPSA201.00 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001345.61
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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 174203310) is 5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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 Cc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccccc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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 MOBVULJEQYLKSC-QRKQESRMSA-N. The full InChI is InChI=1S/C77H85N8O10PS/c1-50(2)85(51(3)4)96(92-44-18-37-78)95-65-47-69(93-66(65)49-91-77(57-22-8-7-9-23-57,58-33-29-52(5)30-34-58)59-35-31-53(6)32-36-59)83-48-56(74(87)80-75(83)88)19-10-13-28-68(86)79-38-43-84-76(62-26-11-12-27-67(62)97(84,89)90)63-45-54-20-14-39-81-41-16-24-60(70(54)81)72(63)94-73-61-25-17-42-82-40-15-21-55(71(61)82)46-64(73)76/h7-9,11-12,22-23,26-27,29-36,45-46,48,50-51,65-66,69H,13-18,20-21,24-25,28,38-44,47,49H2,1-6H3,(H,79,86)(H,80,87,88)/t65?,66-,69-,96?/m1/s1.
What are the key properties of 5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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 1345.61 g/mol, XLogP of 11.86, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2R,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-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 174203310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).