(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

C45H48N8O3 — CID 59669063

IUPAC(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
SMILESCc1cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3)[nH]2)on1
InChIInChI=1S/C45H48N8O3/c1-30-26-36(56-50-30)27-41(54)52-24-8-12-39(52)43-46-28-37(48-43)33-18-14-31(15-19-33)32-16-20-34(21-17-32)38-29-47-44(49-38)40-13-9-25-53(40)45(55)42(35-10-4-2-5-11-35)51-22-6-3-7-23-51/h2,4-5,10-11,14-21,26,28-29,39-40,42H,3,6-9,12-13,22-25,27H2,1H3,(H,46,48)(H,47,49)/t39-,40-,42+/m0/s1
InChIKeyCWHMTPYLRKMSMF-CBULZRFXSA-N
MW748.93 g/mol
LogP8.23
Rot. Bonds10

About (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone

(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (PubChem CID 59669063) has the molecular formula C45H48N8O3 and a molecular weight of 748.93 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
PubChem CID59669063
Molecular FormulaC45H48N8O3
Molecular Weight748.93 g/mol
Exact Mass748.38
IUPAC Name(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
SMILESCc1cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3)[nH]2)on1
InChIInChI=1S/C45H48N8O3/c1-30-26-36(56-50-30)27-41(54)52-24-8-12-39(52)43-46-28-37(48-43)33-18-14-31(15-19-33)32-16-20-34(21-17-32)38-29-47-44(49-38)40-13-9-25-53(40)45(55)42(35-10-4-2-5-11-35)51-22-6-3-7-23-51/h2,4-5,10-11,14-21,26,28-29,39-40,42H,3,6-9,12-13,22-25,27H2,1H3,(H,46,48)(H,47,49)/t39-,40-,42+/m0/s1
InChIKeyCWHMTPYLRKMSMF-CBULZRFXSA-N
XLogP8.23
TPSA127.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The IUPAC name of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone (CID 59669063) is (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone.
What is the SMILES notation for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The canonical SMILES for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is Cc1cc(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](c6ccccc6)N6CCCCC6)[nH]5)cc4)cc3)[nH]2)on1.
What is the InChIKey of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
The InChIKey is CWHMTPYLRKMSMF-CBULZRFXSA-N. The full InChI is InChI=1S/C45H48N8O3/c1-30-26-36(56-50-30)27-41(54)52-24-8-12-39(52)43-46-28-37(48-43)33-18-14-31(15-19-33)32-16-20-34(21-17-32)38-29-47-44(49-38)40-13-9-25-53(40)45(55)42(35-10-4-2-5-11-35)51-22-6-3-7-23-51/h2,4-5,10-11,14-21,26,28-29,39-40,42H,3,6-9,12-13,22-25,27H2,1H3,(H,46,48)(H,47,49)/t39-,40-,42+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone?
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone has a molecular weight of 748.93 g/mol, XLogP of 8.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone is sourced from PubChem (CID 59669063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).