5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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

C77H84ClN8O12PS — CID 170936334

About 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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 170936334) has the molecular formula C77H84ClN8O12PS and a molecular weight of 1412.06 g/mol. Its IUPAC name is 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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 Name: 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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: 170936334
• Molecular Formula: C77H84ClN8O12PS
• Molecular Weight: 1412.06 g/mol
• Exact Mass: 1410.54
• IUPAC Name: 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccc(Cl)cc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C77H84ClN8O12PS/c1-49(2)86(50(3)4)99(95-42-16-35-79)98-65-46-69(96-66(65)48-94-77(54-20-8-7-9-21-54,55-25-30-58(92-5)31-26-55)56-27-32-59(93-6)33-28-56)84-47-53(74(88)81-75(84)89)17-10-11-24-68(87)80-36-41-85-76(62-34-29-57(78)45-67(62)100(85,90)91)63-43-51-18-12-37-82-39-14-22-60(70(51)82)72(63)97-73-61-23-15-40-83-38-13-19-52(71(61)83)44-64(73)76/h7-9,20-21,25-34,43-45,47,49-50,65-66,69H,11-16,18-19,22-24,36-42,46,48H2,1-6H3,(H,80,87)(H,81,88,89)/t65-,66-,69-,99?/m1/s1
• InChIKey: LKOBSPRVYPPLAQ-YRNKLGJOSA-N
• XLogP: 11.91
• TPSA: 219.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.06
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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 170936334) is 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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(OC[C@H]2O[C@@H](n3cc(C#CCCC(=O)NCCN4C5(c6ccc(Cl)cc6S4(=O)=O)c4cc6c7c(c4Oc4c5cc5c8c4CCCN8CCC5)CCCN7CCC6)c(=O)[nH]c3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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 LKOBSPRVYPPLAQ-YRNKLGJOSA-N. The full InChI is InChI=1S/C77H84ClN8O12PS/c1-49(2)86(50(3)4)99(95-42-16-35-79)98-65-46-69(96-66(65)48-94-77(54-20-8-7-9-21-54,55-25-30-58(92-5)31-26-55)56-27-32-59(93-6)33-28-56)84-47-53(74(88)81-75(84)89)17-10-11-24-68(87)80-36-41-85-76(62-34-29-57(78)45-67(62)100(85,90)91)63-43-51-18-12-37-82-39-14-22-60(70(51)82)72(63)97-73-61-23-15-40-83-38-13-19-52(71(61)83)44-64(73)76/h7-9,20-21,25-34,43-45,47,49-50,65-66,69H,11-16,18-19,22-24,36-42,46,48H2,1-6H3,(H,80,87)(H,81,88,89)/t65-,66-,69-,99?/m1/s1.

What are the key properties of 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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 1412.06 g/mol, XLogP of 11.91, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-(6-chloro-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 170936334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).