[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

C57H72F2N10O8 — CID 87083059

About [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (PubChem CID 87083059) has the molecular formula C57H72F2N10O8 and a molecular weight of 1063.26 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 87083059
• Molecular Formula: C57H72F2N10O8
• Molecular Weight: 1063.26 g/mol
• Exact Mass: 1062.55
• IUPAC Name: [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C6CCOCC6)N(C)C(=O)O)[nH]c5c4)N3c3cc(F)c(N4CCC(C)(C)CC4)c(F)c3)cc2[nH]1)C1CCOCC1
• InChI: InChI=1S/C57H72F2N10O8/c1-57(2)19-23-66(24-20-57)50-38(58)31-37(32-39(50)59)69-44(35-9-11-40-42(29-35)62-51(60-40)46-7-5-21-67(46)53(70)48(64(3)55(72)73)33-15-25-76-26-16-33)13-14-45(69)36-10-12-41-43(30-36)63-52(61-41)47-8-6-22-68(47)54(71)49(65(4)56(74)75)34-17-27-77-28-18-34/h9-12,29-34,44-49H,5-8,13-28H2,1-4H3,(H,60,62)(H,61,63)(H,72,73)(H,74,75)/t44-,45-,46+,47+,48+,49+/m1/s1
• InChIKey: CNSUDMVSGGTQQW-IACAGKEYSA-N
• XLogP: 9.56
• TPSA: 204.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.26
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The IUPAC name of [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (CID 87083059) is [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

What is the SMILES notation for [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The canonical SMILES for [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@H](C6CCOCC6)N(C)C(=O)O)[nH]c5c4)N3c3cc(F)c(N4CCC(C)(C)CC4)c(F)c3)cc2[nH]1)C1CCOCC1.

What is the InChIKey of [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

The InChIKey is CNSUDMVSGGTQQW-IACAGKEYSA-N. The full InChI is InChI=1S/C57H72F2N10O8/c1-57(2)19-23-66(24-20-57)50-38(58)31-37(32-39(50)59)69-44(35-9-11-40-42(29-35)62-51(60-40)46-7-5-21-67(46)53(70)48(64(3)55(72)73)33-15-25-76-26-16-33)13-14-45(69)36-10-12-41-43(30-36)63-52(61-41)47-8-6-22-68(47)54(71)49(65(4)56(74)75)34-17-27-77-28-18-34/h9-12,29-34,44-49H,5-8,13-28H2,1-4H3,(H,60,62)(H,61,63)(H,72,73)(H,74,75)/t44-,45-,46+,47+,48+,49+/m1/s1.

What are the key properties of [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?

[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid has a molecular weight of 1063.26 g/mol, XLogP of 9.56, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[4-(4,4-dimethylpiperidin-1-yl)-3,5-difluorophenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 87083059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).