[(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate

C61H69F5N10O8 — CID 123945006

About [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate

[(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate (PubChem CID 123945006) has the molecular formula C61H69F5N10O8 and a molecular weight of 1165.27 g/mol. Its IUPAC name is [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate.

Molecular Properties

• Compound Name: [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate
• PubChem CID: 123945006
• Molecular Formula: C61H69F5N10O8
• Molecular Weight: 1165.27 g/mol
• Exact Mass: 1164.52
• IUPAC Name: [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate
• SMILES: CC1CC(c2cc3[nH]c(C4CCCN4C(=O)[C@@H](OC(N)=O)C4CCOCC4)nc3cc2F)N(c2cc(F)c(N3CCC(c4ccc(F)cc4)CC3)c(F)c2)[C@@]1(C)c1cc2[nH]c(C3CCCN3C(=O)[C@@H](OC(N)=O)C3CCOCC3)nc2cc1F
• InChI: InChI=1S/C61H69F5N10O8/c1-32-25-51(39-28-45-47(30-41(39)63)71-55(69-45)49-5-3-17-74(49)57(77)53(83-59(67)79)35-13-21-81-22-14-35)76(38-26-43(65)52(44(66)27-38)73-19-11-34(12-20-73)33-7-9-37(62)10-8-33)61(32,2)40-29-46-48(31-42(40)64)72-56(70-46)50-6-4-18-75(50)58(78)54(84-60(68)80)36-15-23-82-24-16-36/h7-10,26-32,34-36,49-51,53-54H,3-6,11-25H2,1-2H3,(H2,67,79)(H2,68,80)(H,69,71)(H,70,72)/t32?,49?,50?,51?,53-,54-,61+/m0/s1
• InChIKey: RQFKVHGZVKMFQG-OKKSAKODSA-N
• XLogP: 10.13
• TPSA: 227.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.27
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

The IUPAC name of [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate (CID 123945006) is [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate.

What is the SMILES notation for [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

The canonical SMILES for [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate is CC1CC(c2cc3[nH]c(C4CCCN4C(=O)[C@@H](OC(N)=O)C4CCOCC4)nc3cc2F)N(c2cc(F)c(N3CCC(c4ccc(F)cc4)CC3)c(F)c2)[C@@]1(C)c1cc2[nH]c(C3CCCN3C(=O)[C@@H](OC(N)=O)C3CCOCC3)nc2cc1F.

What is the InChIKey of [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

The InChIKey is RQFKVHGZVKMFQG-OKKSAKODSA-N. The full InChI is InChI=1S/C61H69F5N10O8/c1-32-25-51(39-28-45-47(30-41(39)63)71-55(69-45)49-5-3-17-74(49)57(77)53(83-59(67)79)35-13-21-81-22-14-35)76(38-26-43(65)52(44(66)27-38)73-19-11-34(12-20-73)33-7-9-37(62)10-8-33)61(32,2)40-29-46-48(31-42(40)64)72-56(70-46)50-6-4-18-75(50)58(78)54(84-60(68)80)36-15-23-82-24-16-36/h7-10,26-32,34-36,49-51,53-54H,3-6,11-25H2,1-2H3,(H2,67,79)(H2,68,80)(H,69,71)(H,70,72)/t32?,49?,50?,51?,53-,54-,61+/m0/s1.

What are the key properties of [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate?

[(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate has a molecular weight of 1165.27 g/mol, XLogP of 10.13, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-[6-[(5R)-5-[2-[1-[(2S)-2-carbamoyloxy-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-4,5-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl] carbamate is sourced from PubChem (CID 123945006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).