(3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide

C49H49N9O4 — CID 70877715

IUPAC(3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@H](O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C49H49N9O4/c50-43(36-9-3-1-4-10-36)47(60)57-26-7-13-41(57)45-51-29-39(53-45)34-21-17-32(18-22-34)15-16-33-19-23-35(24-20-33)40-30-52-46(54-40)42-14-8-27-58(42)48(61)44(37-11-5-2-6-12-37)55-49(62)56-28-25-38(59)31-56/h1-6,9-12,17-24,29-30,38,41-44,59H,7-8,13-14,25-28,31,50H2,(H,51,53)(H,52,54)(H,55,62)/t38-,41-,42-,43+,44+/m0/s1
InChIKeyUWBHPHNUSYGLTK-CBTBBDGZSA-N
MW827.99 g/mol
LogP6.41
Rot. Bonds9

About (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 70877715) has the molecular formula C49H49N9O4 and a molecular weight of 827.99 g/mol. Its IUPAC name is (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID70877715
Molecular FormulaC49H49N9O4
Molecular Weight827.99 g/mol
Exact Mass827.39
IUPAC Name(3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESN[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@H](O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C49H49N9O4/c50-43(36-9-3-1-4-10-36)47(60)57-26-7-13-41(57)45-51-29-39(53-45)34-21-17-32(18-22-34)15-16-33-19-23-35(24-20-33)40-30-52-46(54-40)42-14-8-27-58(42)48(61)44(37-11-5-2-6-12-37)55-49(62)56-28-25-38(59)31-56/h1-6,9-12,17-24,29-30,38,41-44,59H,7-8,13-14,25-28,31,50H2,(H,51,53)(H,52,54)(H,55,62)/t38-,41-,42-,43+,44+/m0/s1
InChIKeyUWBHPHNUSYGLTK-CBTBBDGZSA-N
XLogP6.41
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.99
LogP ≤ 56.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide (CID 70877715) is (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide is N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@H](O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is UWBHPHNUSYGLTK-CBTBBDGZSA-N. The full InChI is InChI=1S/C49H49N9O4/c50-43(36-9-3-1-4-10-36)47(60)57-26-7-13-41(57)45-51-29-39(53-45)34-21-17-32(18-22-34)15-16-33-19-23-35(24-20-33)40-30-52-46(54-40)42-14-8-27-58(42)48(61)44(37-11-5-2-6-12-37)55-49(62)56-28-25-38(59)31-56/h1-6,9-12,17-24,29-30,38,41-44,59H,7-8,13-14,25-28,31,50H2,(H,51,53)(H,52,54)(H,55,62)/t38-,41-,42-,43+,44+/m0/s1.
What are the key properties of (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 827.99 g/mol, XLogP of 6.41, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 70877715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).