methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H45F2N7O5 — CID 130410394

About methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130410394) has the molecular formula C38H45F2N7O5 and a molecular weight of 717.82 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130410394
• Molecular Formula: C38H45F2N7O5
• Molecular Weight: 717.82 g/mol
• Exact Mass: 717.35
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@H](C)OC)[nH]4)c(F)c3)cc2F)[nH]1)C(C)C
• InChI: InChI=1S/C38H45F2N7O5/c1-21(2)34(45-38(50)52-5)37(49)47-15-7-9-32(47)36-42-20-30(44-36)26-13-11-24(18-28(26)40)23-10-12-25(27(39)17-23)29-19-41-35(43-29)31-8-6-14-46(31)33(48)16-22(3)51-4/h10-13,17-22,31-32,34H,6-9,14-16H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t22-,31-,32-,34-/m0/s1
• InChIKey: KGNOZJUZISKIHE-HVYHFTTASA-N
• XLogP: 6.54
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.82
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130410394) is methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@H](C)OC)[nH]4)c(F)c3)cc2F)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KGNOZJUZISKIHE-HVYHFTTASA-N. The full InChI is InChI=1S/C38H45F2N7O5/c1-21(2)34(45-38(50)52-5)37(49)47-15-7-9-32(47)36-42-20-30(44-36)26-13-11-24(18-28(26)40)23-10-12-25(27(39)17-23)29-19-41-35(43-29)31-8-6-14-46(31)33(48)16-22(3)51-4/h10-13,17-22,31-32,34H,6-9,14-16H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t22-,31-,32-,34-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 717.82 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-fluoro-4-[3-fluoro-4-[2-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130410394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).