methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C42H53N7O7 — CID 59610495

About methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 59610495) has the molecular formula C42H53N7O7 and a molecular weight of 767.93 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 59610495
• Molecular Formula: C42H53N7O7
• Molecular Weight: 767.93 g/mol
• Exact Mass: 767.40
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4(C)N=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)NC4=O)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H53N7O7/c1-24(2)30(22-34(50)55-6)38(51)48-20-8-10-32(48)36-43-23-31(44-36)28-14-12-26(13-15-28)27-16-18-29(19-17-27)42(5)40(53)46-37(47-42)33-11-9-21-49(33)39(52)35(25(3)4)45-41(54)56-7/h12-19,23-25,30,32-33,35H,8-11,20-22H2,1-7H3,(H,43,44)(H,45,54)(H,46,47,53)/t30-,32-,33-,35-,42?/m0/s1
• InChIKey: JYSCCKSBOJZJNK-WHFJLNTNSA-N
• XLogP: 5.36
• TPSA: 175.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.93
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 59610495) is methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4(C)N=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)NC4=O)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is JYSCCKSBOJZJNK-WHFJLNTNSA-N. The full InChI is InChI=1S/C42H53N7O7/c1-24(2)30(22-34(50)55-6)38(51)48-20-8-10-32(48)36-43-23-31(44-36)28-14-12-26(13-15-28)27-16-18-29(19-17-27)42(5)40(53)46-37(47-42)33-11-9-21-49(33)39(52)35(25(3)4)45-41(54)56-7/h12-19,23-25,30,32-33,35H,8-11,20-22H2,1-7H3,(H,43,44)(H,45,54)(H,46,47,53)/t30-,32-,33-,35-,42?/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 767.93 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4-methyl-5-oxo-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 59610495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).