[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid

C59H66F4N10O6 — CID 88868464

About [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid

[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid (PubChem CID 88868464) has the molecular formula C59H66F4N10O6 and a molecular weight of 1087.23 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid
• PubChem CID: 88868464
• Molecular Formula: C59H66F4N10O6
• Molecular Weight: 1087.23 g/mol
• Exact Mass: 1086.51
• IUPAC Name: [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid
• SMILES: O=C(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)C6CCCC6)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C1CCCC1
• InChI: InChI=1S/C59H66F4N10O6/c60-39-30-45-43(64-54(66-45)49-16-8-22-71(49)56(74)51(68-58(76)77)34-12-4-5-13-34)28-37(39)47-18-19-48(73(47)36-26-41(62)53(42(63)27-36)70-24-20-33(21-25-70)32-10-2-1-3-11-32)38-29-44-46(31-40(38)61)67-55(65-44)50-17-9-23-72(50)57(75)52(69-59(78)79)35-14-6-7-15-35/h1-3,10-11,26-31,33-35,47-52,68-69H,4-9,12-25H2,(H,64,66)(H,65,67)(H,76,77)(H,78,79)/t47-,48-,49+,50+,51+,52+/m1/s1
• InChIKey: JASINSHFSLBJSF-OBCSZVHLSA-N
• XLogP: 11.44
• TPSA: 203.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.23
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	6
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-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid (CID 88868464) is [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid.

What is the SMILES notation for [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?

The canonical SMILES for [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid is O=C(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)C6CCCC6)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)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-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?

The InChIKey is JASINSHFSLBJSF-OBCSZVHLSA-N. The full InChI is InChI=1S/C59H66F4N10O6/c60-39-30-45-43(64-54(66-45)49-16-8-22-71(49)56(74)51(68-58(76)77)34-12-4-5-13-34)28-37(39)47-18-19-48(73(47)36-26-41(62)53(42(63)27-36)70-24-20-33(21-25-70)32-10-2-1-3-11-32)38-29-44-46(31-40(38)61)67-55(65-44)50-17-9-23-72(50)57(75)52(69-59(78)79)35-14-6-7-15-35/h1-3,10-11,26-31,33-35,47-52,68-69H,4-9,12-25H2,(H,64,66)(H,65,67)(H,76,77)(H,78,79)/t47-,48-,49+,50+,51+,52+/m1/s1.

What are the key properties of [(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid?

[(1S)-2-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid has a molecular weight of 1087.23 g/mol, XLogP of 11.44, 13 rotatable bonds, 6 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-(carboxyamino)-2-cyclopentylacetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamic acid is sourced from PubChem (CID 88868464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).