[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C60H66F4N10O6 — CID 88868438

About [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 88868438) has the molecular formula C60H66F4N10O6 and a molecular weight of 1099.24 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 88868438
• Molecular Formula: C60H66F4N10O6
• Molecular Weight: 1099.24 g/mol
• Exact Mass: 1098.51
• IUPAC Name: [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• 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)O)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc6ccccc6c5)CC4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C60H66F4N10O6/c1-31(2)52(69-59(77)78)57(75)72-20-8-12-50(72)55-65-44-27-38(40(61)29-46(44)67-55)48-16-17-49(39-28-45-47(30-41(39)62)68-56(66-45)51-13-9-21-73(51)58(76)53(32(3)4)70-60(79)80-5)74(48)37-25-42(63)54(43(64)26-37)71-22-18-34(19-23-71)36-15-14-33-10-6-7-11-35(33)24-36/h6-7,10-11,14-15,24-32,34,48-53,69H,8-9,12-13,16-23H2,1-5H3,(H,65,67)(H,66,68)(H,70,79)(H,77,78)/t48-,49-,50+,51+,52+,53+/m1/s1
• InChIKey: SAQONJFNAJPFBS-MXLSKQPXSA-N
• XLogP: 11.62
• TPSA: 192.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.24
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 88868438) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid 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)O)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc6ccccc6c5)CC4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is SAQONJFNAJPFBS-MXLSKQPXSA-N. The full InChI is InChI=1S/C60H66F4N10O6/c1-31(2)52(69-59(77)78)57(75)72-20-8-12-50(72)55-65-44-27-38(40(61)29-46(44)67-55)48-16-17-49(39-28-45-47(30-41(39)62)68-56(66-45)51-13-9-21-73(51)58(76)53(32(3)4)70-60(79)80-5)74(48)37-25-42(63)54(43(64)26-37)71-22-18-34(19-23-71)36-15-14-33-10-6-7-11-35(33)24-36/h6-7,10-11,14-15,24-32,34,48-53,69H,8-9,12-13,16-23H2,1-5H3,(H,65,67)(H,66,68)(H,70,79)(H,77,78)/t48-,49-,50+,51+,52+,53+/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1099.24 g/mol, XLogP of 11.62, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 88868438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).