(2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal

C54H61N9O2 — CID 90994321

About (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal

(2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal (PubChem CID 90994321) has the molecular formula C54H61N9O2 and a molecular weight of 868.14 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal
• PubChem CID: 90994321
• Molecular Formula: C54H61N9O2
• Molecular Weight: 868.14 g/mol
• Exact Mass: 867.49
• IUPAC Name: (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal
• SMILES: CC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C[C@@](N)(C=O)c5ccccc5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C[C@@](N)(C=O)c4ccccc4)[nH]c3c2)cc1
• InChI: InChI=1S/C54H61N9O2/c1-52(2,3)38-20-22-41(23-21-38)63-46(36-18-24-42-44(30-36)59-50(57-42)48-16-10-28-61(48)32-53(55,34-64)39-12-6-4-7-13-39)26-27-47(63)37-19-25-43-45(31-37)60-51(58-43)49-17-11-29-62(49)33-54(56,35-65)40-14-8-5-9-15-40/h4-9,12-15,18-25,30-31,34-35,46-49H,10-11,16-17,26-29,32-33,55-56H2,1-3H3,(H,57,59)(H,58,60)/t46-,47?,48+,49+,53-,54-/m1/s1
• InChIKey: TYTMDJFPQCLZIL-TYEBKYRISA-N
• XLogP: 9.20
• TPSA: 153.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.14
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal?

The IUPAC name of (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal (CID 90994321) is (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal.

What is the SMILES notation for (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal?

The canonical SMILES for (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal is CC(C)(C)c1ccc(N2C(c3ccc4nc([C@@H]5CCCN5C[C@@](N)(C=O)c5ccccc5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C[C@@](N)(C=O)c4ccccc4)[nH]c3c2)cc1.

What is the InChIKey of (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal?

The InChIKey is TYTMDJFPQCLZIL-TYEBKYRISA-N. The full InChI is InChI=1S/C54H61N9O2/c1-52(2,3)38-20-22-41(23-21-38)63-46(36-18-24-42-44(30-36)59-50(57-42)48-16-10-28-61(48)32-53(55,34-64)39-12-6-4-7-13-39)26-27-47(63)37-19-25-43-45(31-37)60-51(58-43)49-17-11-29-62(49)33-54(56,35-65)40-14-8-5-9-15-40/h4-9,12-15,18-25,30-31,34-35,46-49H,10-11,16-17,26-29,32-33,55-56H2,1-3H3,(H,57,59)(H,58,60)/t46-,47?,48+,49+,53-,54-/m1/s1.

What are the key properties of (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal?

(2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal has a molecular weight of 868.14 g/mol, XLogP of 9.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[(2S)-2-[6-[(5R)-5-[2-[(2S)-1-[(2R)-2-amino-3-oxo-2-phenylpropyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropanal is sourced from PubChem (CID 90994321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).