4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide

C28H31BrCl2N6O4S — CID 59923586

IUPAC4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C28H31BrCl2N6O4S/c1-27(2,3)33-26(39)34-9-11-35(12-10-34)42(40,41)23-17-32-25-36(22-14-20(30)13-21(31)15-22)24(38)28(4,37(23)25)16-18-5-7-19(29)8-6-18/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,33,39)/t28-/m1/s1
InChIKeyYBRCADWBVRXJLD-MUUNZHRXSA-N
MW698.47 g/mol
LogP5.40
Rot. Bonds5

About 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide

4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide (PubChem CID 59923586) has the molecular formula C28H31BrCl2N6O4S and a molecular weight of 698.47 g/mol. Its IUPAC name is 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide
PubChem CID59923586
Molecular FormulaC28H31BrCl2N6O4S
Molecular Weight698.47 g/mol
Exact Mass696.07
IUPAC Name4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C28H31BrCl2N6O4S/c1-27(2,3)33-26(39)34-9-11-35(12-10-34)42(40,41)23-17-32-25-36(22-14-20(30)13-21(31)15-22)24(38)28(4,37(23)25)16-18-5-7-19(29)8-6-18/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,33,39)/t28-/m1/s1
InChIKeyYBRCADWBVRXJLD-MUUNZHRXSA-N
XLogP5.40
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide?
The IUPAC name of 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide (CID 59923586) is 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(Br)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide?
The InChIKey is YBRCADWBVRXJLD-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31BrCl2N6O4S/c1-27(2,3)33-26(39)34-9-11-35(12-10-34)42(40,41)23-17-32-25-36(22-14-20(30)13-21(31)15-22)24(38)28(4,37(23)25)16-18-5-7-19(29)8-6-18/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,33,39)/t28-/m1/s1.
What are the key properties of 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide?
4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide has a molecular weight of 698.47 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonyl-N-tert-butylpiperazine-1-carboxamide is sourced from PubChem (CID 59923586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).