(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C42H44N8O3 — CID 67146806

IUPAC(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ncco5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C42H44N8O3/c1-3-48(4-2)37(32-10-6-5-7-11-32)41(51)49-23-8-12-35(49)38-44-26-33(46-38)30-18-14-28(15-19-30)29-16-20-31(21-17-29)34-27-45-39(47-34)36-13-9-24-50(36)42(52)40-43-22-25-53-40/h5-7,10-11,14-22,25-27,35-37H,3-4,8-9,12-13,23-24H2,1-2H3,(H,44,46)(H,45,47)/t35-,36-,37+/m0/s1
InChIKeyYIIMVBWNVZRIJB-AGSXMJPOSA-N
MW708.87 g/mol
LogP7.85
Rot. Bonds11

About (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67146806) has the molecular formula C42H44N8O3 and a molecular weight of 708.87 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67146806
Molecular FormulaC42H44N8O3
Molecular Weight708.87 g/mol
Exact Mass708.35
IUPAC Name(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ncco5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C42H44N8O3/c1-3-48(4-2)37(32-10-6-5-7-11-32)41(51)49-23-8-12-35(49)38-44-26-33(46-38)30-18-14-28(15-19-30)29-16-20-31(21-17-29)34-27-45-39(47-34)36-13-9-24-50(36)42(52)40-43-22-25-53-40/h5-7,10-11,14-22,25-27,35-37H,3-4,8-9,12-13,23-24H2,1-2H3,(H,44,46)(H,45,47)/t35-,36-,37+/m0/s1
InChIKeyYIIMVBWNVZRIJB-AGSXMJPOSA-N
XLogP7.85
TPSA127.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67146806) is (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5ncco5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is YIIMVBWNVZRIJB-AGSXMJPOSA-N. The full InChI is InChI=1S/C42H44N8O3/c1-3-48(4-2)37(32-10-6-5-7-11-32)41(51)49-23-8-12-35(49)38-44-26-33(46-38)30-18-14-28(15-19-30)29-16-20-31(21-17-29)34-27-45-39(47-34)36-13-9-24-50(36)42(52)40-43-22-25-53-40/h5-7,10-11,14-22,25-27,35-37H,3-4,8-9,12-13,23-24H2,1-2H3,(H,44,46)(H,45,47)/t35-,36-,37+/m0/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 708.87 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1,3-oxazole-2-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67146806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).