methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C60H67F6N11O8 — CID 58032056

About methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58032056) has the molecular formula C60H67F6N11O8 and a molecular weight of 1184.25 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 58032056
• Molecular Formula: C60H67F6N11O8
• Molecular Weight: 1184.25 g/mol
• Exact Mass: 1183.51
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5c(F)cccc5F)CC4)c(F)c3)cc2[nH]1)C1CCOCC1
• InChI: InChI=1S/C60H67F6N11O8/c1-82-59(80)71-51(32-12-22-84-23-13-32)57(78)75-16-4-8-49(75)55-67-43-28-35(39(63)30-45(43)69-55)47-10-11-48(77(47)34-26-41(65)54(42(66)27-34)74-20-18-73(19-21-74)53-37(61)6-3-7-38(53)62)36-29-44-46(31-40(36)64)70-56(68-44)50-9-5-17-76(50)58(79)52(72-60(81)83-2)33-14-24-85-25-15-33/h3,6-7,26-33,47-52H,4-5,8-25H2,1-2H3,(H,67,69)(H,68,70)(H,71,80)(H,72,81)/t47-,48-,49+,50+,51+,52+/m1/s1
• InChIKey: ZHIYJKDWGNJAIG-OBCSZVHLSA-N
• XLogP: 9.31
• TPSA: 202.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.25
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58032056) is methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCN(c5c(F)cccc5F)CC4)c(F)c3)cc2[nH]1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is ZHIYJKDWGNJAIG-OBCSZVHLSA-N. The full InChI is InChI=1S/C60H67F6N11O8/c1-82-59(80)71-51(32-12-22-84-23-13-32)57(78)75-16-4-8-49(75)55-67-43-28-35(39(63)30-45(43)69-55)47-10-11-48(77(47)34-26-41(65)54(42(66)27-34)74-20-18-73(19-21-74)53-37(61)6-3-7-38(53)62)36-29-44-46(31-40(36)64)70-56(68-44)50-9-5-17-76(50)58(79)52(72-60(81)83-2)33-14-24-85-25-15-33/h3,6-7,26-33,47-52H,4-5,8-25H2,1-2H3,(H,67,69)(H,68,70)(H,71,80)(H,72,81)/t47-,48-,49+,50+,51+,52+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 1184.25 g/mol, XLogP of 9.31, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[6-[(2R,5R)-1-[4-[4-(2,6-difluorophenyl)piperazin-1-yl]-3,5-difluorophenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58032056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).