(2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide

C44H50N12O4 — CID 68637152

About (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide

(2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide (PubChem CID 68637152) has the molecular formula C44H50N12O4 and a molecular weight of 810.96 g/mol. Its IUPAC name is (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide.

Molecular Properties

• Compound Name: (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide
• PubChem CID: 68637152
• Molecular Formula: C44H50N12O4
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.41
• IUPAC Name: (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide
• SMILES: CO[C@H](C)[C@@H](C(=O)Nc1ncccn1)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5[C@H](C(=O)Nc5ncccn5)[C@@H](C)OC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C44H50N12O4/c1-27(59-3)37(41(57)53-43-45-19-7-20-46-43)55-23-5-9-35(55)39-49-25-33(51-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-26-50-40(52-34)36-10-6-24-56(36)38(28(2)60-4)42(58)54-44-47-21-8-22-48-44/h7-8,11-22,25-28,35-38H,5-6,9-10,23-24H2,1-4H3,(H,49,51)(H,50,52)(H,45,46,53,57)(H,47,48,54,58)/t27-,28-,35?,36?,37+,38+/m1/s1
• InChIKey: REJDCISCRQFVIA-MAARUCDZSA-N
• XLogP: 6.07
• TPSA: 192.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide?

The IUPAC name of (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide (CID 68637152) is (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide.

What is the SMILES notation for (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide?

The canonical SMILES for (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide is CO[C@H](C)[C@@H](C(=O)Nc1ncccn1)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5[C@H](C(=O)Nc5ncccn5)[C@@H](C)OC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide?

The InChIKey is REJDCISCRQFVIA-MAARUCDZSA-N. The full InChI is InChI=1S/C44H50N12O4/c1-27(59-3)37(41(57)53-43-45-19-7-20-46-43)55-23-5-9-35(55)39-49-25-33(51-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-26-50-40(52-34)36-10-6-24-56(36)38(28(2)60-4)42(58)54-44-47-21-8-22-48-44/h7-8,11-22,25-28,35-38H,5-6,9-10,23-24H2,1-4H3,(H,49,51)(H,50,52)(H,45,46,53,57)(H,47,48,54,58)/t27-,28-,35?,36?,37+,38+/m1/s1.

What are the key properties of (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide?

(2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide has a molecular weight of 810.96 g/mol, XLogP of 6.07, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-methoxy-2-[2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-1-oxo-1-(pyrimidin-2-ylamino)butan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-N-pyrimidin-2-ylbutanamide is sourced from PubChem (CID 68637152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).