N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide

C80H98N8O11P+ — CID 177084630

About N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide

N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide (PubChem CID 177084630) has the molecular formula C80H98N8O11P+ and a molecular weight of 1378.68 g/mol. Its IUPAC name is N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide.

Molecular Properties

• Compound Name: N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide
• PubChem CID: 177084630
• Molecular Formula: C80H98N8O11P+
• Molecular Weight: 1378.68 g/mol
• Exact Mass: 1377.71
• IUPAC Name: N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide
• SMILES: COc1ccc(C(OCC2O[C@@H](n3cc(/C=C/C(=O)NCCCCCCNC(=O)CCCCCC4(C)C5=[N+](CCC6Oc7c(cc8c9c7CCCN9CCC8)C=C56)c5ccccc54)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/C80H97N8O11P/c1-54(2)88(55(3)4)100(96-48-22-42-81)99-69-51-73(97-70(69)53-95-80(59-24-12-10-13-25-59,60-31-35-62(93-6)36-32-60)61-33-37-63(94-7)38-34-61)87-52-57(77(91)84-78(87)92)30-39-72(90)83-44-19-9-8-18-43-82-71(89)29-14-11-17-41-79(5)66-27-15-16-28-67(66)86-47-40-68-65(76(79)86)50-58-49-56-23-20-45-85-46-21-26-64(74(56)85)75(58)98-68/h10,12-13,15-16,24-25,27-28,30-39,49-50,52,54-55,68-70,73H,8-9,11,14,17-23,26,29,40-41,43-48,51,53H2,1-7H3,(H2-,82,83,84,89,90,91,92)/p+1/b39-30+/t68?,69-,70?,73-,79?,100?/m1/s1
• InChIKey: HMOCQGMQPDKHNL-WIUVHULASA-O
• XLogP: 13.27
• TPSA: 210.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.68
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide?

The IUPAC name of N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide (CID 177084630) is N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide.

What is the SMILES notation for N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide?

The canonical SMILES for N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide is COc1ccc(C(OCC2O[C@@H](n3cc(/C=C/C(=O)NCCCCCCNC(=O)CCCCCC4(C)C5=[N+](CCC6Oc7c(cc8c9c7CCCN9CCC8)C=C56)c5ccccc54)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 N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide?

The InChIKey is HMOCQGMQPDKHNL-WIUVHULASA-O. The full InChI is InChI=1S/C80H97N8O11P/c1-54(2)88(55(3)4)100(96-48-22-42-81)99-69-51-73(97-70(69)53-95-80(59-24-12-10-13-25-59,60-31-35-62(93-6)36-32-60)61-33-37-63(94-7)38-34-61)87-52-57(77(91)84-78(87)92)30-39-72(90)83-44-19-9-8-18-43-82-71(89)29-14-11-17-41-79(5)66-27-15-16-28-67(66)86-47-40-68-65(76(79)86)50-58-49-56-23-20-45-85-46-21-26-64(74(56)85)75(58)98-68/h10,12-13,15-16,24-25,27-28,30-39,49-50,52,54-55,68-70,73H,8-9,11,14,17-23,26,29,40-41,43-48,51,53H2,1-7H3,(H2-,82,83,84,89,90,91,92)/p+1/b39-30+/t68?,69-,70?,73-,79?,100?/m1/s1.

What are the key properties of N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide?

N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide has a molecular weight of 1378.68 g/mol, XLogP of 13.27, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(E)-3-[1-[(2R,4R)-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-enoyl]amino]hexyl]-6-(14-methyl-3-oxa-24-aza-7-azoniaheptacyclo[18.7.1.02,18.04,16.07,15.08,13.024,28]octacosa-1(28),2(18),7(15),8,10,12,16,19-octaen-14-yl)hexanamide is sourced from PubChem (CID 177084630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).