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

C44H56FN9O7 — CID 122527565

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

methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 122527565) has the molecular formula C44H56FN9O7 and a molecular weight of 841.99 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 122527565
• Molecular Formula: C44H56FN9O7
• Molecular Weight: 841.99 g/mol
• Exact Mass: 841.43
• IUPAC Name: methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CCO[C@H](C)[C@H](NC(=O)OC)C(=O)N(CC)[C@@H](C)c1ncc(-c2cc(C)c(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4[nH]3)c(F)c2)[nH]1
• InChI: InChI=1S/C44H56FN9O7/c1-10-53(42(56)38(26(7)61-11-2)52-44(58)60-9)25(6)39-46-22-34(49-39)28-17-24(5)36(30(45)19-28)32-20-29-18-27(14-15-31(29)48-32)33-21-47-40(50-33)35-13-12-16-54(35)41(55)37(23(3)4)51-43(57)59-8/h14-15,17-23,25-26,35,37-38,48H,10-13,16H2,1-9H3,(H,46,49)(H,47,50)(H,51,57)(H,52,58)/t25-,26+,35-,37-,38-/m0/s1
• InChIKey: USZWFSIRZBJUEX-JVMUGDRHSA-N
• XLogP: 7.17
• TPSA: 199.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.99
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate (CID 122527565) is methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate is CCO[C@H](C)[C@H](NC(=O)OC)C(=O)N(CC)[C@@H](C)c1ncc(-c2cc(C)c(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4[nH]3)c(F)c2)[nH]1.

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

The InChIKey is USZWFSIRZBJUEX-JVMUGDRHSA-N. The full InChI is InChI=1S/C44H56FN9O7/c1-10-53(42(56)38(26(7)61-11-2)52-44(58)60-9)25(6)39-46-22-34(49-39)28-17-24(5)36(30(45)19-28)32-20-29-18-27(14-15-31(29)48-32)33-21-47-40(50-33)35-13-12-16-54(35)41(55)37(23(3)4)51-43(57)59-8/h14-15,17-23,25-26,35,37-38,48H,10-13,16H2,1-9H3,(H,46,49)(H,47,50)(H,51,57)(H,52,58)/t25-,26+,35-,37-,38-/m0/s1.

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

methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 841.99 g/mol, XLogP of 7.17, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-ethoxy-1-[ethyl-[(1S)-1-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-indol-2-yl]-5-methylphenyl]-1H-imidazol-2-yl]ethyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122527565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).