(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one

C40H54N8O2 — CID 67147145

About (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one

(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one (PubChem CID 67147145) has the molecular formula C40H54N8O2 and a molecular weight of 678.93 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
• PubChem CID: 67147145
• Molecular Formula: C40H54N8O2
• Molecular Weight: 678.93 g/mol
• Exact Mass: 678.44
• IUPAC Name: (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
• SMILES: CCC(C)[C@H](NC)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC)C(C)CC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C40H54N8O2/c1-7-25(3)35(41-5)39(49)47-21-9-11-33(47)37-43-23-31(45-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)32-24-44-38(46-32)34-12-10-22-48(34)40(50)36(42-6)26(4)8-2/h13-20,23-26,33-36,41-42H,7-12,21-22H2,1-6H3,(H,43,45)(H,44,46)/t25?,26?,33-,34?,35-,36-/m0/s1
• InChIKey: RNBZYUMSAGLVKH-CVKYPJIBSA-N
• XLogP: 6.73
• TPSA: 122.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.93
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

The IUPAC name of (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one (CID 67147145) is (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one.

What is the SMILES notation for (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

The canonical SMILES for (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one is CCC(C)[C@H](NC)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC)C(C)CC)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

The InChIKey is RNBZYUMSAGLVKH-CVKYPJIBSA-N. The full InChI is InChI=1S/C40H54N8O2/c1-7-25(3)35(41-5)39(49)47-21-9-11-33(47)37-43-23-31(45-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)32-24-44-38(46-32)34-12-10-22-48(34)40(50)36(42-6)26(4)8-2/h13-20,23-26,33-36,41-42H,7-12,21-22H2,1-6H3,(H,43,45)(H,44,46)/t25?,26?,33-,34?,35-,36-/m0/s1.

What are the key properties of (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

(2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one has a molecular weight of 678.93 g/mol, XLogP of 6.73, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-(methylamino)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 67147145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).