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]-5-(14,14-dimethyl-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-12-yl)pentanamide

C80H98N8O11P+ — CID 177084629

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]-5-(14,14-dimethyl-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-12-yl)pentanamide

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]-5-(14,14-dimethyl-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-12-yl)pentanamide (PubChem CID 177084629) 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]-5-(14,14-dimethyl-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-12-yl)pentanamide.

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]-5-(14,14-dimethyl-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-12-yl)pentanamide
• PubChem CID: 177084629
• 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]-5-(14,14-dimethyl-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-12-yl)pentanamide
• SMILES: COc1ccc(C(OCC2O[C@@H](n3cc(/C=C/C(=O)NCCCCCCNC(=O)CCCCc4cccc5c4C(C)(C)C4=[N+]5CCC5Oc6c(cc7c8c6CCCN8CCC7)C=C45)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/c1-53(2)88(54(3)4)100(96-47-21-41-81)99-68-50-72(97-69(68)52-95-80(59-25-12-11-13-26-59,60-31-35-62(93-7)36-32-60)61-33-37-63(94-8)38-34-61)87-51-57(77(91)84-78(87)92)30-39-71(90)83-43-17-10-9-16-42-82-70(89)29-15-14-22-55-23-18-28-66-73(55)79(5,6)76-65-49-58-48-56-24-19-44-85-45-20-27-64(74(56)85)75(58)98-67(65)40-46-86(66)76/h11-13,18,23,25-26,28,30-39,48-49,51,53-54,67-69,72H,9-10,14-17,19-22,24,27,29,40,42-47,50,52H2,1-8H3,(H2-,82,83,84,89,90,91,92)/p+1/b39-30+/t67?,68-,69?,72-,100?/m1/s1
• InChIKey: KSZSHKDSHFENQP-OGWUJPMDSA-O
• XLogP: 13.05
• TPSA: 210.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.68
LogP ≤ 5	13.05
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]-5-(14,14-dimethyl-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-12-yl)pentanamide?

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]-5-(14,14-dimethyl-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-12-yl)pentanamide (CID 177084629) 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]-5-(14,14-dimethyl-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-12-yl)pentanamide.

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]-5-(14,14-dimethyl-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-12-yl)pentanamide?

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]-5-(14,14-dimethyl-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-12-yl)pentanamide is COc1ccc(C(OCC2O[C@@H](n3cc(/C=C/C(=O)NCCCCCCNC(=O)CCCCc4cccc5c4C(C)(C)C4=[N+]5CCC5Oc6c(cc7c8c6CCCN8CCC7)C=C45)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]-5-(14,14-dimethyl-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-12-yl)pentanamide?

The InChIKey is KSZSHKDSHFENQP-OGWUJPMDSA-O. The full InChI is InChI=1S/C80H97N8O11P/c1-53(2)88(54(3)4)100(96-47-21-41-81)99-68-50-72(97-69(68)52-95-80(59-25-12-11-13-26-59,60-31-35-62(93-7)36-32-60)61-33-37-63(94-8)38-34-61)87-51-57(77(91)84-78(87)92)30-39-71(90)83-43-17-10-9-16-42-82-70(89)29-15-14-22-55-23-18-28-66-73(55)79(5,6)76-65-49-58-48-56-24-19-44-85-45-20-27-64(74(56)85)75(58)98-67(65)40-46-86(66)76/h11-13,18,23,25-26,28,30-39,48-49,51,53-54,67-69,72H,9-10,14-17,19-22,24,27,29,40,42-47,50,52H2,1-8H3,(H2-,82,83,84,89,90,91,92)/p+1/b39-30+/t67?,68-,69?,72-,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]-5-(14,14-dimethyl-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-12-yl)pentanamide?

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]-5-(14,14-dimethyl-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-12-yl)pentanamide has a molecular weight of 1378.68 g/mol, XLogP of 13.05, 31 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]-5-(14,14-dimethyl-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-12-yl)pentanamide is sourced from PubChem (CID 177084629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).