Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C₅₈H₇₈N₈O₈ — CID 122184742

About Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122184742) has the molecular formula C₅₈H₇₈N₈O₈ and a molecular weight of 1015.31 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122184742
• Molecular Formula: C₅₈H₇₈N₈O₈
• Molecular Weight: 1015.31 g/mol
• Exact Mass: 1014.59
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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@@H](NC(=O)OC)C(C)C)n4C(=O)CCC4CCCCC4)cc3)cc2)n1C(=O)CCC1CCCCC1)C(C)C
• InChI: InChI=1S/C58H78N8O8/c1-37(2)51(61-57(71)73-5)55(69)63-33-13-19-45(63)53-59-35-47(65(53)49(67)31-21-39-15-9-7-10-16-39)43-27-23-41(24-28-43)42-25-29-44(30-26-42)48-36-60-54(66(48)50(68)32-22-40-17-11-8-12-18-40)46-20-14-34-64(46)56(70)52(38(3)4)62-58(72)74-6/h23-30,35-40,45-46,51-52H,7-22,31-34H2,1-6H3,(H,61,71)(H,62,72)/t45-,46-,51-,52-/m0/s1
• InChIKey: MFWWDAOKNCCXOU-PSNKNNOOSA-N
• XLogP: 11.17
• TPSA: 187.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.31
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122184742) is methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]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@@H](NC(=O)OC)C(C)C)n4C(=O)CCC4CCCCC4)cc3)cc2)n1C(=O)CCC1CCCCC1)C(C)C.

What is the InChIKey of Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MFWWDAOKNCCXOU-PSNKNNOOSA-N. The full InChI is InChI=1S/C58H78N8O8/c1-37(2)51(61-57(71)73-5)55(69)63-33-13-19-45(63)53-59-35-47(65(53)49(67)31-21-39-15-9-7-10-16-39)43-27-23-41(24-28-43)42-25-29-44(30-26-42)48-36-60-54(66(48)50(68)32-22-40-17-11-8-12-18-40)46-20-14-34-64(46)56(70)52(38(3)4)62-58(72)74-6/h23-30,35-40,45-46,51-52H,7-22,31-34H2,1-6H3,(H,61,71)(H,62,72)/t45-,46-,51-,52-/m0/s1.

What are the key properties of Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1015.31 g/mol, XLogP of 11.17, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[(2S)-1-[(2S)-2-[1-(3-cyclohexylpropanoyl)-5-[4-[4-[3-(3-cyclohexylpropanoyl)-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]imidazol-4-yl]phenyl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122184742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122184742 — identifiers, structure, computed properties (public domain)

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