[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid

C55H66F4N10O6 — CID 87082641

About [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid

[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid (PubChem CID 87082641) has the molecular formula C55H66F4N10O6 and a molecular weight of 1039.19 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-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-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid
• PubChem CID: 87082641
• Molecular Formula: C55H66F4N10O6
• Molecular Weight: 1039.19 g/mol
• Exact Mass: 1038.51
• IUPAC Name: [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@H](C6CCCC6)N(C)C(=O)O)nc5cc4F)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCCC1
• InChI: InChI=1S/C55H66F4N10O6/c1-64(54(72)73)47(30-12-4-5-13-30)52(70)67-22-10-16-45(67)50-60-39-26-33(35(56)28-41(39)62-50)43-18-19-44(69(43)32-24-37(58)49(38(59)25-32)66-20-8-3-9-21-66)34-27-40-42(29-36(34)57)63-51(61-40)46-17-11-23-68(46)53(71)48(65(2)55(74)75)31-14-6-7-15-31/h24-31,43-48H,3-23H2,1-2H3,(H,60,62)(H,61,63)(H,72,73)(H,74,75)/t43-,44-,45+,46+,47+,48+/m1/s1
• InChIKey: JFULBZFEAZRHRL-WTPKNXGYSA-N
• XLogP: 10.73
• TPSA: 185.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.19
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-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-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid (CID 87082641) is [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-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-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-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-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@H](C6CCCC6)N(C)C(=O)O)nc5cc4F)N3c3cc(F)c(N4CCCCC4)c(F)c3)cc2[nH]1)C1CCCC1.

What is the InChIKey of [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid?

The InChIKey is JFULBZFEAZRHRL-WTPKNXGYSA-N. The full InChI is InChI=1S/C55H66F4N10O6/c1-64(54(72)73)47(30-12-4-5-13-30)52(70)67-22-10-16-45(67)50-60-39-26-33(35(56)28-41(39)62-50)43-18-19-44(69(43)32-24-37(58)49(38(59)25-32)66-20-8-3-9-21-66)34-27-40-42(29-36(34)57)63-51(61-40)46-17-11-23-68(46)53(71)48(65(2)55(74)75)31-14-6-7-15-31/h24-31,43-48H,3-23H2,1-2H3,(H,60,62)(H,61,63)(H,72,73)(H,74,75)/t43-,44-,45+,46+,47+,48+/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-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid?

[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid has a molecular weight of 1039.19 g/mol, XLogP of 10.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 87082641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).