2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal

C36H46N8O2 — CID 87525715

About 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal

2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal (PubChem CID 87525715) has the molecular formula C36H46N8O2 and a molecular weight of 622.82 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal.

Molecular Properties

• Compound Name: 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal
• PubChem CID: 87525715
• Molecular Formula: C36H46N8O2
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.37
• IUPAC Name: 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal
• SMILES: CC(CN1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5CC(C)C(N)C=O)[nH]4)cc3)cc2)[nH]1)C(N)C=O
• InChI: InChI=1S/C36H46N8O2/c1-23(29(37)21-45)19-43-15-3-5-33(43)35-39-17-31(41-35)27-11-7-25(8-12-27)26-9-13-28(14-10-26)32-18-40-36(42-32)34-6-4-16-44(34)20-24(2)30(38)22-46/h7-14,17-18,21-24,29-30,33-34H,3-6,15-16,19-20,37-38H2,1-2H3,(H,39,41)(H,40,42)/t23?,24?,29?,30?,33-,34-/m0/s1
• InChIKey: WJSROLCAQCMMMV-YGFRYBPTSA-N
• XLogP: 4.73
• TPSA: 150.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal?

The IUPAC name of 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal (CID 87525715) is 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal.

What is the SMILES notation for 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal?

The canonical SMILES for 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal is CC(CN1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5CC(C)C(N)C=O)[nH]4)cc3)cc2)[nH]1)C(N)C=O.

What is the InChIKey of 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal?

The InChIKey is WJSROLCAQCMMMV-YGFRYBPTSA-N. The full InChI is InChI=1S/C36H46N8O2/c1-23(29(37)21-45)19-43-15-3-5-33(43)35-39-17-31(41-35)27-11-7-25(8-12-27)26-9-13-28(14-10-26)32-18-40-36(42-32)34-6-4-16-44(34)20-24(2)30(38)22-46/h7-14,17-18,21-24,29-30,33-34H,3-6,15-16,19-20,37-38H2,1-2H3,(H,39,41)(H,40,42)/t23?,24?,29?,30?,33-,34-/m0/s1.

What are the key properties of 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal?

2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal has a molecular weight of 622.82 g/mol, XLogP of 4.73, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-amino-2-methyl-4-oxobutyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutanal is sourced from PubChem (CID 87525715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).