2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H51N5O9S — CID 67599225

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCCCN(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)S(C)(=O)=O
InChIInChI=1S/C26H51N5O9S/c1-3-4-5-6-7-8-9-31(41(2,39)40)19-23(32)18-27-10-12-28(20-24(33)34)14-16-30(22-26(37)38)17-15-29(13-11-27)21-25(35)36/h23,32H,3-22H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyREZGDVRNNURUMO-UHFFFAOYSA-N
MW609.79 g/mol
LogP-0.56
Rot. Bonds18

About 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 67599225) has the molecular formula C26H51N5O9S and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID67599225
Molecular FormulaC26H51N5O9S
Molecular Weight609.79 g/mol
Exact Mass609.34
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCCCCCCN(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)S(C)(=O)=O
InChIInChI=1S/C26H51N5O9S/c1-3-4-5-6-7-8-9-31(41(2,39)40)19-23(32)18-27-10-12-28(20-24(33)34)14-16-30(22-26(37)38)17-15-29(13-11-27)21-25(35)36/h23,32H,3-22H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyREZGDVRNNURUMO-UHFFFAOYSA-N
XLogP-0.56
TPSA182.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.79
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610
[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-dimethyl-octylazanium
CID 132545798
ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[methylsulfonyl(2-phenylethyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 67600478
tert-butyl 2-[4-[3-(dihexadecylamino)-2-hydroxypropyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 11967557
3-[hexyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 82326382
ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-10-[2-hydroxy-3-[2-methoxyethyl(octadecyl)sulfamoyl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 67746587
ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 15299098
2-(4-octan-2-ylpiperazin-1-yl)acetic acid
CID 65055294
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl-(2-phenyl-1,3-dioxan-5-yl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 67746590
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
2-[4-[butyl(methyl)sulfamoyl]piperazin-1-yl]acetic acid
CID 43521616
1-[pentyl(propan-2-yl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65449253

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 67599225) is 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCCCCN(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)S(C)(=O)=O.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is REZGDVRNNURUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N5O9S/c1-3-4-5-6-7-8-9-31(41(2,39)40)19-23(32)18-27-10-12-28(20-24(33)34)14-16-30(22-26(37)38)17-15-29(13-11-27)21-25(35)36/h23,32H,3-22H2,1-2H3,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 609.79 g/mol, XLogP of -0.56, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-[methylsulfonyl(octyl)amino]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 67599225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).