2-amino-3-[(2S)-2-[6-[(2R,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 87319756

IUPAC2-amino-3-[(2S)-2-[6-[(2R,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
SMILESCC(C)(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5CC(N)(C=O)c5ccccc5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C[C@@](N)(C=O)c4ccccc4)[nH]c3c2)cc1
InChIInChI=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
InChIKeyTYTMDJFPQCLZIL-KPEINTHPSA-N
MW868.14 g/mol
LogP9.20
Rot. Bonds13

About 2-amino-3-[(2S)-2-[6-[(2R,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

2-amino-3-[(2S)-2-[6-[(2R,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 87319756) has the molecular formula C54H61N9O2 and a molecular weight of 868.14 g/mol. Its IUPAC name is 2-amino-3-[(2S)-2-[6-[(2R,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 Name2-amino-3-[(2S)-2-[6-[(2R,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 CID87319756
Molecular FormulaC54H61N9O2
Molecular Weight868.14 g/mol
Exact Mass867.49
IUPAC Name2-amino-3-[(2S)-2-[6-[(2R,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
SMILESCC(C)(C)c1ccc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5CC(N)(C=O)c5ccccc5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C[C@@](N)(C=O)c4ccccc4)[nH]c3c2)cc1
InChIInChI=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
InChIKeyTYTMDJFPQCLZIL-KPEINTHPSA-N
XLogP9.20
TPSA153.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.14
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2S)-2-[6-[(2R,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 2-amino-3-[(2S)-2-[6-[(2R,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 87319756) is 2-amino-3-[(2S)-2-[6-[(2R,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 2-amino-3-[(2S)-2-[6-[(2R,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 2-amino-3-[(2S)-2-[6-[(2R,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(N2[C@@H](c3ccc4nc([C@@H]5CCCN5CC(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 2-amino-3-[(2S)-2-[6-[(2R,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-KPEINTHPSA-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 2-amino-3-[(2S)-2-[6-[(2R,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?
2-amino-3-[(2S)-2-[6-[(2R,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 2-amino-3-[(2S)-2-[6-[(2R,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 87319756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).