2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H37N5O7 — CID 58121003

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C24H37N5O7/c1-18-3-4-20(19(2)13-18)25-21(30)14-26-5-7-27(15-22(31)32)9-11-29(17-24(35)36)12-10-28(8-6-26)16-23(33)34/h3-4,13H,5-12,14-17H2,1-2H3,(H,25,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyPLLOGXJAYUUUAT-UHFFFAOYSA-N
MW507.59 g/mol
LogP-0.28
Rot. Bonds9

About 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 58121003) has the molecular formula C24H37N5O7 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID58121003
Molecular FormulaC24H37N5O7
Molecular Weight507.59 g/mol
Exact Mass507.27
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCc1ccc(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(C)c1
InChIInChI=1S/C24H37N5O7/c1-18-3-4-20(19(2)13-18)25-21(30)14-26-5-7-27(15-22(31)32)9-11-29(17-24(35)36)12-10-28(8-6-26)16-23(33)34/h3-4,13H,5-12,14-17H2,1-2H3,(H,25,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyPLLOGXJAYUUUAT-UHFFFAOYSA-N
XLogP-0.28
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[2-[4-(4-amino-3-methylphenyl)-2-methylanilino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
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N-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
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2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 22198769
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683929
3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324469
N-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901854
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 51334142
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 54765813
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 16910167

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 58121003) is 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c(C)c1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is PLLOGXJAYUUUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O7/c1-18-3-4-20(19(2)13-18)25-21(30)14-26-5-7-27(15-22(31)32)9-11-29(17-24(35)36)12-10-28(8-6-26)16-23(33)34/h3-4,13H,5-12,14-17H2,1-2H3,(H,25,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 507.59 g/mol, XLogP of -0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 58121003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).