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

C61H70F4N10O8 — CID 87082570

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

[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (PubChem CID 87082570) has the molecular formula C61H70F4N10O8 and a molecular weight of 1147.28 g/mol. Its IUPAC name is [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• PubChem CID: 87082570
• Molecular Formula: C61H70F4N10O8
• Molecular Weight: 1147.28 g/mol
• Exact Mass: 1146.53
• IUPAC Name: [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
• SMILES: CC1C[C@H](c2cc3[nH]c(C4CCCN4C(=O)C(NC(=O)O)C4CCOCC4)nc3cc2F)N(c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)[C@]1(C)c1cc2[nH]c(C3CCCN3C(=O)[C@@H](NC(=O)O)C3CCOCC3)nc2cc1F
• InChI: InChI=1S/C61H70F4N10O8/c1-33-26-51(39-29-45-47(31-41(39)62)68-55(66-45)49-10-6-18-73(49)57(76)52(70-59(78)79)36-14-22-82-23-15-36)75(38-27-43(64)54(44(65)28-38)72-20-12-35(13-21-72)34-8-4-3-5-9-34)61(33,2)40-30-46-48(32-42(40)63)69-56(67-46)50-11-7-19-74(50)58(77)53(71-60(80)81)37-16-24-83-25-17-37/h3-5,8-9,27-33,35-37,49-53,70-71H,6-7,10-26H2,1-2H3,(H,66,68)(H,67,69)(H,78,79)(H,80,81)/t33?,49?,50?,51-,52?,53+,61+/m1/s1
• InChIKey: KEEBXYMDWFMCHC-YUAGSXJGSA-N
• XLogP: 10.34
• TPSA: 221.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.28
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	6
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-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The IUPAC name of [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid (CID 87082570) is [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid.

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

The canonical SMILES for [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is CC1C[C@H](c2cc3[nH]c(C4CCCN4C(=O)C(NC(=O)O)C4CCOCC4)nc3cc2F)N(c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)[C@]1(C)c1cc2[nH]c(C3CCCN3C(=O)[C@@H](NC(=O)O)C3CCOCC3)nc2cc1F.

What is the InChIKey of [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid?

The InChIKey is KEEBXYMDWFMCHC-YUAGSXJGSA-N. The full InChI is InChI=1S/C61H70F4N10O8/c1-33-26-51(39-29-45-47(31-41(39)62)68-55(66-45)49-10-6-18-73(49)57(76)52(70-59(78)79)36-14-22-82-23-15-36)75(38-27-43(64)54(44(65)28-38)72-20-12-35(13-21-72)34-8-4-3-5-9-34)61(33,2)40-30-46-48(32-42(40)63)69-56(67-46)50-11-7-19-74(50)58(77)53(71-60(80)81)37-16-24-83-25-17-37/h3-5,8-9,27-33,35-37,49-53,70-71H,6-7,10-26H2,1-2H3,(H,66,68)(H,67,69)(H,78,79)(H,80,81)/t33?,49?,50?,51-,52?,53+,61+/m1/s1.

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

[(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid has a molecular weight of 1147.28 g/mol, XLogP of 10.34, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-[6-[(2S,5R)-5-[2-[1-[2-(carboxyamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-6-fluoro-3H-benzimidazol-5-yl]-1-[3,5-difluoro-4-(4-phenylpiperidin-1-yl)phenyl]-2,3-dimethylpyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid is sourced from PubChem (CID 87082570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).