[(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid

C37H45FN10O8 — CID 69093076

About [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid

[(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid (PubChem CID 69093076) has the molecular formula C37H45FN10O8 and a molecular weight of 776.83 g/mol. Its IUPAC name is [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 69093076
• Molecular Formula: C37H45FN10O8
• Molecular Weight: 776.83 g/mol
• Exact Mass: 776.34
• IUPAC Name: [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)[C@@H](C)OC)[nH]4)c(F)c3)nc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C37H45FN10O8/c1-19(54-3)29(45-36(51)52)34(49)47-12-7-9-28(47)33-42-18-26(44-33)23-11-10-21(14-24(23)38)31-39-15-22(16-40-31)25-17-41-32(43-25)27-8-6-13-48(27)35(50)30(20(2)55-4)46-37(53)56-5/h10-11,14-20,27-30,45H,6-9,12-13H2,1-5H3,(H,41,43)(H,42,44)(H,46,53)(H,51,52)/t19-,20-,27+,28+,29+,30+/m1/s1
• InChIKey: PPNKIAHSABACQN-MUVIMXQCSA-N
• XLogP: 3.82
• TPSA: 229.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.83
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid (CID 69093076) is [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)[C@@H](C)OC)[nH]4)c(F)c3)nc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

The InChIKey is PPNKIAHSABACQN-MUVIMXQCSA-N. The full InChI is InChI=1S/C37H45FN10O8/c1-19(54-3)29(45-36(51)52)34(49)47-12-7-9-28(47)33-42-18-26(44-33)23-11-10-21(14-24(23)38)31-39-15-22(16-40-31)25-17-41-32(43-25)27-8-6-13-48(27)35(50)30(20(2)55-4)46-37(53)56-5/h10-11,14-20,27-30,45H,6-9,12-13H2,1-5H3,(H,41,43)(H,42,44)(H,46,53)(H,51,52)/t19-,20-,27+,28+,29+,30+/m1/s1.

What are the key properties of [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid?

[(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid has a molecular weight of 776.83 g/mol, XLogP of 3.82, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[(2S)-2-[5-[2-fluoro-4-[5-[2-[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 69093076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).