[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

C44H43FN10O6 — CID 24950321

About [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid

[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (PubChem CID 24950321) has the molecular formula C44H43FN10O6 and a molecular weight of 826.89 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• PubChem CID: 24950321
• Molecular Formula: C44H43FN10O6
• Molecular Weight: 826.89 g/mol
• Exact Mass: 826.34
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cn3)cc2F)[nH]1)c1ccccc1
• InChI: InChI=1S/C44H43FN10O6/c1-53(44(59)60)37(27-13-7-4-8-14-27)42(57)55-20-10-16-35(55)39-48-24-32(50-39)29-22-46-38(47-23-29)28-17-18-30(31(45)21-28)33-25-49-40(51-33)34-15-9-19-54(34)41(56)36(52-43(58)61-2)26-11-5-3-6-12-26/h3-8,11-14,17-18,21-25,34-37H,9-10,15-16,19-20H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t34?,35-,36-,37+/m0/s1
• InChIKey: ZAUIHWZPCFAIIO-OLZNAMHDSA-N
• XLogP: 6.84
• TPSA: 202.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.89
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid (CID 24950321) is [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(=O)O)[nH]4)cn3)cc2F)[nH]1)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

The InChIKey is ZAUIHWZPCFAIIO-OLZNAMHDSA-N. The full InChI is InChI=1S/C44H43FN10O6/c1-53(44(59)60)37(27-13-7-4-8-14-27)42(57)55-20-10-16-35(55)39-48-24-32(50-39)29-22-46-38(47-23-29)28-17-18-30(31(45)21-28)33-25-49-40(51-33)34-15-9-19-54(34)41(56)36(52-43(58)61-2)26-11-5-3-6-12-26/h3-8,11-14,17-18,21-25,34-37H,9-10,15-16,19-20H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t34?,35-,36-,37+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid?

[(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid has a molecular weight of 826.89 g/mol, XLogP of 6.84, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[2-[3-fluoro-4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid is sourced from PubChem (CID 24950321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).