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

C52H58N8O6 — CID 70681947

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-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]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70681947) has the molecular formula C52H58N8O6 and a molecular weight of 891.09 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]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-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-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70681947
• Molecular Formula: C52H58N8O6
• Molecular Weight: 891.09 g/mol
• Exact Mass: 890.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-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]1c1nc(-c2ccccc2)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4-c4ccccc4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C52H58N8O6/c1-31(2)41(57-51(63)65-5)49(61)59-29-13-19-39(59)47-53-43(35-15-9-7-10-16-35)45(55-47)37-25-21-33(22-26-37)34-23-27-38(28-24-34)46-44(36-17-11-8-12-18-36)54-48(56-46)40-20-14-30-60(40)50(62)42(32(3)4)58-52(64)66-6/h7-12,15-18,21-28,31-32,39-42H,13-14,19-20,29-30H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t39-,40-,41-,42-/m0/s1
• InChIKey: JQFOEPXHWUUGLD-IWWWZYECSA-N
• XLogP: 9.56
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.09
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-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-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70681947) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-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-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-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-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-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]1c1nc(-c2ccccc2)c(-c2ccc(-c3ccc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4-c4ccccc4)cc3)cc2)[nH]1)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]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JQFOEPXHWUUGLD-IWWWZYECSA-N. The full InChI is InChI=1S/C52H58N8O6/c1-31(2)41(57-51(63)65-5)49(61)59-29-13-19-39(59)47-53-43(35-15-9-7-10-16-35)45(55-47)37-25-21-33(22-26-37)34-23-27-38(28-24-34)46-44(36-17-11-8-12-18-36)54-48(56-46)40-20-14-30-60(40)50(62)42(32(3)4)58-52(64)66-6/h7-12,15-18,21-28,31-32,39-42H,13-14,19-20,29-30H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t39-,40-,41-,42-/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]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-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]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 891.09 g/mol, XLogP of 9.56, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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]-4-phenyl-1H-imidazol-5-yl]phenyl]phenyl]-4-phenyl-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70681947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).