ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate

C60H78F4N7O8P — CID 143271539

About ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate

ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 143271539) has the molecular formula C60H78F4N7O8P and a molecular weight of 1132.29 g/mol. Its IUPAC name is ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate
• PubChem CID: 143271539
• Molecular Formula: C60H78F4N7O8P
• Molecular Weight: 1132.29 g/mol
• Exact Mass: 1131.56
• IUPAC Name: ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate
• SMILES: C=C1C=CC(C2C(C(=O)OCC)=C(C)N(c3cccc(C(F)(F)P)c3)C(=O)N2CC(=O)NCCN(C)CCNC(=O)CN2C(=O)N(c3cccc(C(C)(F)F)c3)C(C)=C(C(=O)OCC)[C@H]2C2=CC(C)C(=C)C=C2)=CC1C.CC.CC
• InChI: InChI=1S/C56H66F4N7O8P.2C2H6/c1-11-74-51(70)47-37(7)66(43-17-13-15-41(29-43)55(9,57)58)53(72)64(49(47)39-21-19-33(3)35(5)27-39)31-45(68)61-23-25-63(10)26-24-62-46(69)32-65-50(40-22-20-34(4)36(6)28-40)48(52(71)75-12-2)38(8)67(54(65)73)44-18-14-16-42(30-44)56(59,60)76;2*1-2/h13-22,27-30,35-36,49-50H,3-4,11-12,23-26,31-32,76H2,1-2,5-10H3,(H,61,68)(H,62,69);2*1-2H3/t35?,36?,49-,50?;;/m1../s1
• InChIKey: IJUGMSAUSBVSBZ-KURILAKNSA-N
• XLogP: 10.91
• TPSA: 161.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.29
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate?

The IUPAC name of ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate (CID 143271539) is ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate?

The canonical SMILES for ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate is C=C1C=CC(C2C(C(=O)OCC)=C(C)N(c3cccc(C(F)(F)P)c3)C(=O)N2CC(=O)NCCN(C)CCNC(=O)CN2C(=O)N(c3cccc(C(C)(F)F)c3)C(C)=C(C(=O)OCC)[C@H]2C2=CC(C)C(=C)C=C2)=CC1C.CC.CC.

What is the InChIKey of ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate?

The InChIKey is IJUGMSAUSBVSBZ-KURILAKNSA-N. The full InChI is InChI=1S/C56H66F4N7O8P.2C2H6/c1-11-74-51(70)47-37(7)66(43-17-13-15-41(29-43)55(9,57)58)53(72)64(49(47)39-21-19-33(3)35(5)27-39)31-45(68)61-23-25-63(10)26-24-62-46(69)32-65-50(40-22-20-34(4)36(6)28-40)48(52(71)75-12-2)38(8)67(54(65)73)44-18-14-16-42(30-44)56(59,60)76;2*1-2/h13-22,27-30,35-36,49-50H,3-4,11-12,23-26,31-32,76H2,1-2,5-10H3,(H,61,68)(H,62,69);2*1-2H3/t35?,36?,49-,50?;;/m1../s1.

What are the key properties of ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate?

ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 1132.29 g/mol, XLogP of 10.91, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl (4R)-1-[3-(1,1-difluoroethyl)phenyl]-3-[2-[2-[2-[[2-[1-[3-[difluoro(phosphanyl)methyl]phenyl]-5-ethoxycarbonyl-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidin-3-yl]acetyl]amino]ethyl-methylamino]ethylamino]-2-oxoethyl]-6-methyl-4-(3-methyl-4-methylidenecyclohexa-1,5-dien-1-yl)-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143271539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).