methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

C39H48FN9O8 — CID 159449131

About methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate

methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (PubChem CID 159449131) has the molecular formula C39H48FN9O8 and a molecular weight of 789.87 g/mol. Its IUPAC name is methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• PubChem CID: 159449131
• Molecular Formula: C39H48FN9O8
• Molecular Weight: 789.87 g/mol
• Exact Mass: 789.36
• IUPAC Name: methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)[C@@H](C)OC)[nH]4)c(F)c3)nc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C39H48FN9O8/c1-21(54-3)26(16-32(50)56-5)37(51)48-13-7-9-30(48)35-43-19-28(45-35)24-17-41-34(42-18-24)23-11-12-25(27(40)15-23)29-20-44-36(46-29)31-10-8-14-49(31)38(52)33(22(2)55-4)47-39(53)57-6/h11-12,15,17-22,26,30-31,33H,7-10,13-14,16H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)/t21-,22-,26+,30+,31+,33-/m1/s1
• InChIKey: LTDHBTOZFYHIJB-HSKPUHKMSA-N
• XLogP: 4.36
• TPSA: 206.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.87
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate (CID 159449131) is methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate.

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

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

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

The InChIKey is LTDHBTOZFYHIJB-HSKPUHKMSA-N. The full InChI is InChI=1S/C39H48FN9O8/c1-21(54-3)26(16-32(50)56-5)37(51)48-13-7-9-30(48)35-43-19-28(45-35)24-17-41-34(42-18-24)23-11-12-25(27(40)15-23)29-20-44-36(46-29)31-10-8-14-49(31)38(52)33(22(2)55-4)47-39(53)57-6/h11-12,15,17-22,26,30-31,33H,7-10,13-14,16H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)/t21-,22-,26+,30+,31+,33-/m1/s1.

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

methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate has a molecular weight of 789.87 g/mol, XLogP of 4.36, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-3-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-[(2R,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methoxypentanoate is sourced from PubChem (CID 159449131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).