(3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide

C41H42N8O3 — CID 70649875

IUPAC(3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C41H42N8O3/c50-33-20-23-48(26-33)41(52)47-37(31-6-2-1-3-7-31)40(51)49-22-5-9-36(49)39-43-24-32(45-39)19-12-27-10-13-28(14-11-27)29-15-17-30(18-16-29)35-25-44-38(46-35)34-8-4-21-42-34/h1-3,6-7,10-11,13-18,24-25,33-34,36-37,42,50H,4-5,8-9,20-23,26H2,(H,43,45)(H,44,46)(H,47,52)/t33-,34+,36+,37-/m1/s1
InChIKeyWQVOWXXTZJEZHI-MAUQAKLKSA-N
MW694.84 g/mol
LogP5.47
Rot. Bonds7

About (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide

(3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide (PubChem CID 70649875) has the molecular formula C41H42N8O3 and a molecular weight of 694.84 g/mol. Its IUPAC name is (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide
PubChem CID70649875
Molecular FormulaC41H42N8O3
Molecular Weight694.84 g/mol
Exact Mass694.34
IUPAC Name(3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)N1CC[C@@H](O)C1
InChIInChI=1S/C41H42N8O3/c50-33-20-23-48(26-33)41(52)47-37(31-6-2-1-3-7-31)40(51)49-22-5-9-36(49)39-43-24-32(45-39)19-12-27-10-13-28(14-11-27)29-15-17-30(18-16-29)35-25-44-38(46-35)34-8-4-21-42-34/h1-3,6-7,10-11,13-18,24-25,33-34,36-37,42,50H,4-5,8-9,20-23,26H2,(H,43,45)(H,44,46)(H,47,52)/t33-,34+,36+,37-/m1/s1
InChIKeyWQVOWXXTZJEZHI-MAUQAKLKSA-N
XLogP5.47
TPSA142.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide (CID 70649875) is (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)[nH]1)c1ccccc1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
The InChIKey is WQVOWXXTZJEZHI-MAUQAKLKSA-N. The full InChI is InChI=1S/C41H42N8O3/c50-33-20-23-48(26-33)41(52)47-37(31-6-2-1-3-7-31)40(51)49-22-5-9-36(49)39-43-24-32(45-39)19-12-27-10-13-28(14-11-27)29-15-17-30(18-16-29)35-25-44-38(46-35)34-8-4-21-42-34/h1-3,6-7,10-11,13-18,24-25,33-34,36-37,42,50H,4-5,8-9,20-23,26H2,(H,43,45)(H,44,46)(H,47,52)/t33-,34+,36+,37-/m1/s1.
What are the key properties of (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide?
(3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide has a molecular weight of 694.84 g/mol, XLogP of 5.47, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[2-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70649875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).