2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

C43H46N8O3 — CID 70649515

IUPAC2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C43H46N8O3/c1-29(44)42(52)50-21-5-9-37(50)40-45-27-35(47-40)32-17-13-30(14-18-32)11-12-31-15-19-33(20-16-31)36-28-46-41(48-36)38-10-6-22-51(38)43(53)39(34-7-3-2-4-8-34)49-23-25-54-26-24-49/h2-4,7-8,13-20,27-29,37-39H,5-6,9-10,21-26,44H2,1H3,(H,45,47)(H,46,48)/t29?,37-,38-,39+/m0/s1
InChIKeyOCJDTZDHDHHTNU-LQOOXKGVSA-N
MW722.89 g/mol
LogP5.61
Rot. Bonds8

About 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one

2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 70649515) has the molecular formula C43H46N8O3 and a molecular weight of 722.89 g/mol. Its IUPAC name is 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID70649515
Molecular FormulaC43H46N8O3
Molecular Weight722.89 g/mol
Exact Mass722.37
IUPAC Name2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C43H46N8O3/c1-29(44)42(52)50-21-5-9-37(50)40-45-27-35(47-40)32-17-13-30(14-18-32)11-12-31-15-19-33(20-16-31)36-28-46-41(48-36)38-10-6-22-51(38)43(53)39(34-7-3-2-4-8-34)49-23-25-54-26-24-49/h2-4,7-8,13-20,27-29,37-39H,5-6,9-10,21-26,44H2,1H3,(H,45,47)(H,46,48)/t29?,37-,38-,39+/m0/s1
InChIKeyOCJDTZDHDHHTNU-LQOOXKGVSA-N
XLogP5.61
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 70649515) is 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is CC(N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N5CCOCC5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is OCJDTZDHDHHTNU-LQOOXKGVSA-N. The full InChI is InChI=1S/C43H46N8O3/c1-29(44)42(52)50-21-5-9-37(50)40-45-27-35(47-40)32-17-13-30(14-18-32)11-12-31-15-19-33(20-16-31)36-28-46-41(48-36)38-10-6-22-51(38)43(53)39(34-7-3-2-4-8-34)49-23-25-54-26-24-49/h2-4,7-8,13-20,27-29,37-39H,5-6,9-10,21-26,44H2,1H3,(H,45,47)(H,46,48)/t29?,37-,38-,39+/m0/s1.
What are the key properties of 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one?
2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 722.89 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-morpholin-4-yl-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 70649515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).