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

C56H62N8O8 — CID 122184803

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122184803) has the molecular formula C56H62N8O8 and a molecular weight of 975.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 122184803
• Molecular Formula: C56H62N8O8
• Molecular Weight: 975.16 g/mol
• Exact Mass: 974.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)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)c4ccc(C)cc4)cc3)cc2)n1C(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C56H62N8O8/c1-33(2)47(59-55(69)71-7)53(67)61-29-9-11-43(61)49-57-31-45(63(49)51(65)41-17-13-35(5)14-18-41)39-25-21-37(22-26-39)38-23-27-40(28-24-38)46-32-58-50(64(46)52(66)42-19-15-36(6)16-20-42)44-12-10-30-62(44)54(68)48(34(3)4)60-56(70)72-8/h13-28,31-34,43-44,47-48H,9-12,29-30H2,1-8H3,(H,59,69)(H,60,70)/t43-,44-,47-,48-/m0/s1
• InChIKey: XWAWNPMREMEGQQ-BYMVZKLSSA-N
• XLogP: 9.16
• TPSA: 187.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.16
LogP ≤ 5	9.16
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-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 122184803) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)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-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)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)c4ccc(C)cc4)cc3)cc2)n1C(=O)c1ccc(C)cc1)C(C)C.

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

The InChIKey is XWAWNPMREMEGQQ-BYMVZKLSSA-N. The full InChI is InChI=1S/C56H62N8O8/c1-33(2)47(59-55(69)71-7)53(67)61-29-9-11-43(61)49-57-31-45(63(49)51(65)41-17-13-35(5)14-18-41)39-25-21-37(22-26-39)38-23-27-40(28-24-38)46-32-58-50(64(46)52(66)42-19-15-36(6)16-20-42)44-12-10-30-62(44)54(68)48(34(3)4)60-56(70)72-8/h13-28,31-34,43-44,47-48H,9-12,29-30H2,1-8H3,(H,59,69)(H,60,70)/t43-,44-,47-,48-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 975.16 g/mol, XLogP of 9.16, 13 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-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(4-methylbenzoyl)imidazol-4-yl]phenyl]phenyl]-1-(4-methylbenzoyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122184803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).