methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C48H44F2N8O6 — CID 70642387

About methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 70642387) has the molecular formula C48H44F2N8O6 and a molecular weight of 866.93 g/mol. Its IUPAC name is methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 70642387
• Molecular Formula: C48H44F2N8O6
• Molecular Weight: 866.93 g/mol
• Exact Mass: 866.34
• IUPAC Name: methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccc(F)cc6)[nH]c5c4)cc3)cc2[nH]1)c1ccc(F)cc1
• InChI: InChI=1S/C48H44F2N8O6/c1-63-47(61)55-41(29-11-17-33(49)18-12-29)45(59)57-23-3-5-39(57)43-51-35-21-15-31(25-37(35)53-43)27-7-9-28(10-8-27)32-16-22-36-38(26-32)54-44(52-36)40-6-4-24-58(40)46(60)42(56-48(62)64-2)30-13-19-34(50)20-14-30/h7-22,25-26,39-42H,3-6,23-24H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,41-,42-/m0/s1
• InChIKey: AYYRETWBPUYVAY-IWWWZYECSA-N
• XLogP: 8.57
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.93
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 70642387) is methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)c6ccc(F)cc6)[nH]c5c4)cc3)cc2[nH]1)c1ccc(F)cc1.

What is the InChIKey of methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is AYYRETWBPUYVAY-IWWWZYECSA-N. The full InChI is InChI=1S/C48H44F2N8O6/c1-63-47(61)55-41(29-11-17-33(49)18-12-29)45(59)57-23-3-5-39(57)43-51-35-21-15-31(25-37(35)53-43)27-7-9-28(10-8-27)32-16-22-36-38(26-32)54-44(52-36)40-6-4-24-58(40)46(60)42(56-48(62)64-2)30-13-19-34(50)20-14-30/h7-22,25-26,39-42H,3-6,23-24H2,1-2H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 866.93 g/mol, XLogP of 8.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-(4-fluorophenyl)-2-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(4-fluorophenyl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70642387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).