bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

C37H49BiBrClN7O9+3 — CID 159978714

IUPACbismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCc1cc(Cl)cc(N2C(=O)N(CCCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(C(=O)O)CC3)[C@@](C)(Cc3ccc(Br)cc3)C2=O)c1.[Bi+3]
InChIInChI=1S/C37H49BrClN7O9.Bi/c1-28-19-31(39)21-32(20-28)46-34(50)37(2,22-29-5-7-30(38)8-6-29)45(35(46)51)10-4-3-9-40-33(49)23-41-11-12-42(24-54-26-47)13-14-43(25-55-27-48)16-18-44(17-15-41)36(52)53;/h5-8,19-21,26-27H,3-4,9-18,22-25H2,1-2H3,(H,40,49)(H,52,53);/q;+3/t37-;/m0./s1
InChIKeyOFMIZHCWNLLIFQ-JFRIYMKVSA-N
MW1060.18 g/mol
LogP2.86
Rot. Bonds16

About bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (PubChem CID 159978714) has the molecular formula C37H49BiBrClN7O9+3 and a molecular weight of 1060.18 g/mol. Its IUPAC name is bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

Molecular Properties

Compound Namebismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
PubChem CID159978714
Molecular FormulaC37H49BiBrClN7O9+3
Molecular Weight1060.18 g/mol
Exact Mass1058.23
IUPAC Namebismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCc1cc(Cl)cc(N2C(=O)N(CCCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(C(=O)O)CC3)[C@@](C)(Cc3ccc(Br)cc3)C2=O)c1.[Bi+3]
InChIInChI=1S/C37H49BrClN7O9.Bi/c1-28-19-31(39)21-32(20-28)46-34(50)37(2,22-29-5-7-30(38)8-6-29)45(35(46)51)10-4-3-9-40-33(49)23-41-11-12-42(24-54-26-47)13-14-43(25-55-27-48)16-18-44(17-15-41)36(52)53;/h5-8,19-21,26-27H,3-4,9-18,22-25H2,1-2H3,(H,40,49)(H,52,53);/q;+3/t37-;/m0./s1
InChIKeyOFMIZHCWNLLIFQ-JFRIYMKVSA-N
XLogP2.86
TPSA172.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7-(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododecane-1-carboxylic acid;carbon dioxide
CID 162107349
4-[5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butanoic acid
CID 18682541
(5S)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-1-propylimidazolidine-2,4-dione
CID 59075288
N-[4-[(5R)-5-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butyl]-6-hydrazinylpyridine-3-carboxamide;dihydrochloride
CID 162324294
5-[(4-bromophenyl)methyl]-7-(3-chloro-5-methylphenyl)-5-methylimidazo[2,1-c][1,2,4]triazol-6-one
CID 142041678
(5R)-5-[(4-bromophenyl)methyl]-7-(3-chloro-5-methylphenyl)-3-iodo-5-methylimidazo[1,2-a]imidazol-6-one
CID 59881484
(5R)-3-(3,5-dichlorophenyl)-1,5-dimethyl-5-[(4-phenylphenyl)methyl]imidazolidine-2,4-dione
CID 59879524
(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonic acid
CID 59923705
N-benzyl-2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]acetamide
CID 34436116
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 18338045
ethyl 2-[7a-[(4-bromophenyl)methyl]-3-(3,5-dichlorophenyl)-2-oxo-6,7-dihydro-5H-benzimidazol-1-yl]acetate
CID 23405836
4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55429216

Frequently Asked Questions

What is the IUPAC name of bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The IUPAC name of bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (CID 159978714) is bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.
What is the SMILES notation for bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The canonical SMILES for bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is Cc1cc(Cl)cc(N2C(=O)N(CCCCNC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(C(=O)O)CC3)[C@@](C)(Cc3ccc(Br)cc3)C2=O)c1.[Bi+3].
What is the InChIKey of bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The InChIKey is OFMIZHCWNLLIFQ-JFRIYMKVSA-N. The full InChI is InChI=1S/C37H49BrClN7O9.Bi/c1-28-19-31(39)21-32(20-28)46-34(50)37(2,22-29-5-7-30(38)8-6-29)45(35(46)51)10-4-3-9-40-33(49)23-41-11-12-42(24-54-26-47)13-14-43(25-55-27-48)16-18-44(17-15-41)36(52)53;/h5-8,19-21,26-27H,3-4,9-18,22-25H2,1-2H3,(H,40,49)(H,52,53);/q;+3/t37-;/m0./s1.
What are the key properties of bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid has a molecular weight of 1060.18 g/mol, XLogP of 2.86, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth 4-[2-[4-[(5S)-5-[(4-bromophenyl)methyl]-3-(3-chloro-5-methylphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]butylamino]-2-oxoethyl]-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is sourced from PubChem (CID 159978714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).