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

C36H47BrClN7O9 — CID 162107349

IUPAC4-[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
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)NCCCCN2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]2(C)Cc2ccc(Br)cc2)CCN(C(=O)O)CC1.O=C=O
InChIInChI=1S/C35H47BrClN7O7.CO2/c1-35(23-26-8-10-27(36)11-9-26)32(48)44(29-7-5-6-28(37)22-29)33(49)43(35)13-4-3-12-38-30(45)24-40-17-18-41(25-31(46)47)16-14-39(2)15-20-42(21-19-40)34(50)51;2-1-3/h5-11,22H,3-4,12-21,23-25H2,1-2H3,(H,38,45)(H,46,47)(H,50,51);/t35-;/m0./s1
InChIKeyZFRJDQGMJIUKCT-XLQCLRHOSA-N
MW837.17 g/mol
LogP2.80
Rot. Bonds12

About 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

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 (PubChem CID 162107349) has the molecular formula C36H47BrClN7O9 and a molecular weight of 837.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162107349
Molecular FormulaC36H47BrClN7O9
Molecular Weight837.17 g/mol
Exact Mass835.23
IUPAC Name4-[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
SMILESCN1CCN(CC(=O)O)CCN(CC(=O)NCCCCN2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]2(C)Cc2ccc(Br)cc2)CCN(C(=O)O)CC1.O=C=O
InChIInChI=1S/C35H47BrClN7O7.CO2/c1-35(23-26-8-10-27(36)11-9-26)32(48)44(29-7-5-6-28(37)22-29)33(49)43(35)13-4-3-12-38-30(45)24-40-17-18-41(25-31(46)47)16-14-39(2)15-20-42(21-19-40)34(50)51;2-1-3/h5-11,22H,3-4,12-21,23-25H2,1-2H3,(H,38,45)(H,46,47)(H,50,51);/t35-;/m0./s1
InChIKeyZFRJDQGMJIUKCT-XLQCLRHOSA-N
XLogP2.80
TPSA191.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500837.17
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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]-1,5-dimethyl-3-phenylimidazolidine-2,4-dione
CID 16660429
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
CID 59078133
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
N-benzyl-2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]acetamide
CID 34436116
2-[4-[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55581996
2-(3-chlorophenyl)ethyl N-[3-(4-methylpiperazin-1-yl)propyl]carbamate
CID 6734387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CC(=O)O)CCN(CC(=O)NCCCCN2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]2(C)Cc2ccc(Br)cc2)CCN(C(=O)O)CC1.O=C=O.
What is the InChIKey of 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?
The InChIKey is ZFRJDQGMJIUKCT-XLQCLRHOSA-N. The full InChI is InChI=1S/C35H47BrClN7O7.CO2/c1-35(23-26-8-10-27(36)11-9-26)32(48)44(29-7-5-6-28(37)22-29)33(49)43(35)13-4-3-12-38-30(45)24-40-17-18-41(25-31(46)47)16-14-39(2)15-20-42(21-19-40)34(50)51;2-1-3/h5-11,22H,3-4,12-21,23-25H2,1-2H3,(H,38,45)(H,46,47)(H,50,51);/t35-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 837.17 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162107349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).