(2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone

C50H56N10O4 — CID 46215917

IUPAC(2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CN(C(C)=O)CCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)[nH]2)C1
InChIInChI=1S/C50H56N10O4/c1-33(61)57-25-27-59(49(63)45(55(3)4)39-13-9-7-10-14-39)43(31-57)47-51-29-41(53-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-30-52-48(54-42)44-32-58(34(2)62)26-28-60(44)50(64)46(56(5)6)40-15-11-8-12-16-40/h7-24,29-30,43-46H,25-28,31-32H2,1-6H3,(H,51,53)(H,52,54)/t43?,44?,45-,46-/m1/s1
InChIKeyXUGOULNNYSSGNU-BABCKQIPSA-N
MW861.06 g/mol
LogP6.20
Rot. Bonds11

About (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone

(2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone (PubChem CID 46215917) has the molecular formula C50H56N10O4 and a molecular weight of 861.06 g/mol. Its IUPAC name is (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone
PubChem CID46215917
Molecular FormulaC50H56N10O4
Molecular Weight861.06 g/mol
Exact Mass860.45
IUPAC Name(2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CN(C(C)=O)CCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)[nH]2)C1
InChIInChI=1S/C50H56N10O4/c1-33(61)57-25-27-59(49(63)45(55(3)4)39-13-9-7-10-14-39)43(31-57)47-51-29-41(53-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-30-52-48(54-42)44-32-58(34(2)62)26-28-60(44)50(64)46(56(5)6)40-15-11-8-12-16-40/h7-24,29-30,43-46H,25-28,31-32H2,1-6H3,(H,51,53)(H,52,54)/t43?,44?,45-,46-/m1/s1
InChIKeyXUGOULNNYSSGNU-BABCKQIPSA-N
XLogP6.20
TPSA145.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.06
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The IUPAC name of (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone (CID 46215917) is (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone.
What is the SMILES notation for (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The canonical SMILES for (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone is CC(=O)N1CCN(C(=O)[C@@H](c2ccccc2)N(C)C)C(c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CN(C(C)=O)CCN6C(=O)[C@@H](c6ccccc6)N(C)C)[nH]5)cc4)cc3)[nH]2)C1.
What is the InChIKey of (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone?
The InChIKey is XUGOULNNYSSGNU-BABCKQIPSA-N. The full InChI is InChI=1S/C50H56N10O4/c1-33(61)57-25-27-59(49(63)45(55(3)4)39-13-9-7-10-14-39)43(31-57)47-51-29-41(53-47)37-21-17-35(18-22-37)36-19-23-38(24-20-36)42-30-52-48(54-42)44-32-58(34(2)62)26-28-60(44)50(64)46(56(5)6)40-15-11-8-12-16-40/h7-24,29-30,43-46H,25-28,31-32H2,1-6H3,(H,51,53)(H,52,54)/t43?,44?,45-,46-/m1/s1.
What are the key properties of (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone?
(2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone has a molecular weight of 861.06 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-acetyl-2-[5-[4-[4-[2-[4-acetyl-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]piperazin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]piperazin-1-yl]-2-(dimethylamino)-2-phenylethanone is sourced from PubChem (CID 46215917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).