methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C44H56FN9O6 — CID 122527546

About methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122527546) has the molecular formula C44H56FN9O6 and a molecular weight of 825.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122527546
• Molecular Formula: C44H56FN9O6
• Molecular Weight: 825.99 g/mol
• Exact Mass: 825.43
• IUPAC Name: methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1ncc(-c2cc(C)c(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n3C)c(F)c2)[nH]1
• InChI: InChI=1S/C44H56FN9O6/c1-11-53(41(55)37(23(2)3)50-43(57)59-9)26(7)39-46-22-32(48-39)28-17-25(6)36(30(45)19-28)35-20-29-18-27(14-15-33(29)52(35)8)31-21-47-40(49-31)34-13-12-16-54(34)42(56)38(24(4)5)51-44(58)60-10/h14-15,17-24,26,34,37-38H,11-13,16H2,1-10H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t26-,34-,37-,38-/m0/s1
• InChIKey: BYKUCWGGIAKPRL-YXBSHPRESA-N
• XLogP: 7.41
• TPSA: 179.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.99
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122527546) is methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1ncc(-c2cc(C)c(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4n3C)c(F)c2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BYKUCWGGIAKPRL-YXBSHPRESA-N. The full InChI is InChI=1S/C44H56FN9O6/c1-11-53(41(55)37(23(2)3)50-43(57)59-9)26(7)39-46-22-32(48-39)28-17-25(6)36(30(45)19-28)35-20-29-18-27(14-15-33(29)52(35)8)31-21-47-40(49-31)34-13-12-16-54(34)42(56)38(24(4)5)51-44(58)60-10/h14-15,17-24,26,34,37-38H,11-13,16H2,1-10H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t26-,34-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 825.99 g/mol, XLogP of 7.41, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-methylindol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122527546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).