(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C43H47N9O3 — CID 58516312

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C43H47N9O3/c1-49(2)37(30-13-7-5-8-14-30)42(53)51-23-11-17-34(51)39-44-25-32(47-39)28-19-21-29(22-20-28)36-27-46-41(55-36)33-26-45-40(48-33)35-18-12-24-52(35)43(54)38(50(3)4)31-15-9-6-10-16-31/h5-10,13-16,19-22,25-27,34-35,37-38H,11-12,17-18,23-24H2,1-4H3,(H,44,47)(H,45,48)/t34-,35-,37+,38+/m0/s1
InChIKeyVBPKHWIQEFLUPT-RRSWBHHWSA-N
MW737.91 g/mol
LogP7.05
Rot. Bonds11

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 58516312) has the molecular formula C43H47N9O3 and a molecular weight of 737.91 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID58516312
Molecular FormulaC43H47N9O3
Molecular Weight737.91 g/mol
Exact Mass737.38
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C43H47N9O3/c1-49(2)37(30-13-7-5-8-14-30)42(53)51-23-11-17-34(51)39-44-25-32(47-39)28-19-21-29(22-20-28)36-27-46-41(55-36)33-26-45-40(48-33)35-18-12-24-52(35)43(54)38(50(3)4)31-15-9-6-10-16-31/h5-10,13-16,19-22,25-27,34-35,37-38H,11-12,17-18,23-24H2,1-4H3,(H,44,47)(H,45,48)/t34-,35-,37+,38+/m0/s1
InChIKeyVBPKHWIQEFLUPT-RRSWBHHWSA-N
XLogP7.05
TPSA130.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]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-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 58516312) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3cnc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C)[nH]4)o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is VBPKHWIQEFLUPT-RRSWBHHWSA-N. The full InChI is InChI=1S/C43H47N9O3/c1-49(2)37(30-13-7-5-8-14-30)42(53)51-23-11-17-34(51)39-44-25-32(47-39)28-19-21-29(22-20-28)36-27-46-41(55-36)33-26-45-40(48-33)35-18-12-24-52(35)43(54)38(50(3)4)31-15-9-6-10-16-31/h5-10,13-16,19-22,25-27,34-35,37-38H,11-12,17-18,23-24H2,1-4H3,(H,44,47)(H,45,48)/t34-,35-,37+,38+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 737.91 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-oxazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 58516312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).