(2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid

C23H19BrCl2N4O4 — CID 58431145

IUPAC(2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C23H19BrCl2N4O4/c1-12(20(32)33)28-19(31)18-11-27-22-29(17-8-15(25)7-16(26)9-17)21(34)23(2,30(18)22)10-13-3-5-14(24)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,28,31)(H,32,33)/t12-,23+/m0/s1
InChIKeyGSEDEUNPQAEKCX-DAOPMYJZSA-N
MW566.24 g/mol
LogP4.79
Rot. Bonds6

About (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid

(2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid (PubChem CID 58431145) has the molecular formula C23H19BrCl2N4O4 and a molecular weight of 566.24 g/mol. Its IUPAC name is (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid
PubChem CID58431145
Molecular FormulaC23H19BrCl2N4O4
Molecular Weight566.24 g/mol
Exact Mass564.00
IUPAC Name(2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C23H19BrCl2N4O4/c1-12(20(32)33)28-19(31)18-11-27-22-29(17-8-15(25)7-16(26)9-17)21(34)23(2,30(18)22)10-13-3-5-14(24)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,28,31)(H,32,33)/t12-,23+/m0/s1
InChIKeyGSEDEUNPQAEKCX-DAOPMYJZSA-N
XLogP4.79
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.24
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid
CID 67390010
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 18338045
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 59923816
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(3R)-3-(2H-tetrazol-5-yl)piperidin-1-yl]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide
CID 58431177
tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate
CID 67390351
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 59923705
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one
CID 18337863
(2S)-2-[[(5R)-5-[(4-aminophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoic acid
CID 89313566
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile
CID 11317514
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-3-iodo-5-methylimidazo[1,2-a]imidazol-6-one;(2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanamide
CID 158694233
tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate
CID 58431255
(5R)-5-[(4-bromophenyl)methyl]-7-(3-chloro-5-methylphenyl)-3-iodo-5-methylimidazo[1,2-a]imidazol-6-one
CID 59881484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid (CID 58431145) is (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid?
The InChIKey is GSEDEUNPQAEKCX-DAOPMYJZSA-N. The full InChI is InChI=1S/C23H19BrCl2N4O4/c1-12(20(32)33)28-19(31)18-11-27-22-29(17-8-15(25)7-16(26)9-17)21(34)23(2,30(18)22)10-13-3-5-14(24)6-4-13/h3-9,11-12H,10H2,1-2H3,(H,28,31)(H,32,33)/t12-,23+/m0/s1.
What are the key properties of (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid?
(2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid has a molecular weight of 566.24 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58431145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).