[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

C54H59F2N5O13S — CID 130403134

About [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 130403134) has the molecular formula C54H59F2N5O13S and a molecular weight of 1056.15 g/mol. Its IUPAC name is [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• PubChem CID: 130403134
• Molecular Formula: C54H59F2N5O13S
• Molecular Weight: 1056.15 g/mol
• Exact Mass: 1055.38
• IUPAC Name: [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCCn3ccn4cc(C(=O)NCc5ccc(F)cc5F)c(=O)c(OCc5ccccc5)c4c3=O)cc2)NC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)cc1
• InChI: InChI=1S/C54H59F2N5O13S/c1-34(2)29-61(75(67,68)41-18-16-39(69-4)17-19-41)31-46(62)45(58-53(66)74-47-33-73-54(3)43(47)20-24-72-54)26-35-10-14-40(15-11-35)70-25-23-59-21-22-60-30-42(51(64)57-28-37-12-13-38(55)27-44(37)56)49(63)50(48(60)52(59)65)71-32-36-8-6-5-7-9-36/h5-19,21-22,27,30,34,43,45-47,62H,20,23-26,28-29,31-33H2,1-4H3,(H,57,64)(H,58,66)/t43-,45-,46+,47-,54+/m0/s1
• InChIKey: NDWPSCIVIKMADE-UITPIMLYSA-N
• XLogP: 5.83
• TPSA: 214.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.15
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 130403134) is [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OCCn3ccn4cc(C(=O)NCc5ccc(F)cc5F)c(=O)c(OCc5ccccc5)c4c3=O)cc2)NC(=O)O[C@H]2CO[C@@]3(C)OCC[C@@H]23)cc1.

What is the InChIKey of [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The InChIKey is NDWPSCIVIKMADE-UITPIMLYSA-N. The full InChI is InChI=1S/C54H59F2N5O13S/c1-34(2)29-61(75(67,68)41-18-16-39(69-4)17-19-41)31-46(62)45(58-53(66)74-47-33-73-54(3)43(47)20-24-72-54)26-35-10-14-40(15-11-35)70-25-23-59-21-22-60-30-42(51(64)57-28-37-12-13-38(55)27-44(37)56)49(63)50(48(60)52(59)65)71-32-36-8-6-5-7-9-36/h5-19,21-22,27,30,34,43,45-47,62H,20,23-26,28-29,31-33H2,1-4H3,(H,57,64)(H,58,66)/t43-,45-,46+,47-,54+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

[(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 1056.15 g/mol, XLogP of 5.83, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-6a-methyl-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazin-2-yl]ethoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 130403134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).