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

C17H31N5O9S — CID 11250686

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCS(=O)(=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O9S/c1-32(30,31)18-14(23)10-19-2-4-20(11-15(24)25)6-8-22(13-17(28)29)9-7-21(5-3-19)12-16(26)27/h2-13H2,1H3,(H,18,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyJIWHXGHXLCVUSG-UHFFFAOYSA-N
MW481.53 g/mol
LogP-3.46
Rot. Bonds9

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

2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 11250686) has the molecular formula C17H31N5O9S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID11250686
Molecular FormulaC17H31N5O9S
Molecular Weight481.53 g/mol
Exact Mass481.18
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCS(=O)(=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O9S/c1-32(30,31)18-14(23)10-19-2-4-20(11-15(24)25)6-8-22(13-17(28)29)9-7-21(5-3-19)12-16(26)27/h2-13H2,1H3,(H,18,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyJIWHXGHXLCVUSG-UHFFFAOYSA-N
XLogP-3.46
TPSA188.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 5-3.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4,7-Bis(carboxymethyl)-10-[2-oxo-2-(sulfanylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89804795
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid
CID 163510843
2-[2-[Carboxymethyl-[2-oxo-2-(sulfomethylamino)ethyl]amino]ethyl-[2-oxo-2-(sulfomethylamino)ethyl]amino]acetic acid
CID 170689427
2-[4,7-Bis(carboxylatomethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 11250685
2,2'-({2-[(Methanesulfonyl)amino]ethyl}azanediyl)diacetic acid
CID 71345476
N-{2-[Bis(carboxymethyl)amino]ethyl}-N-(2-{(carboxymethyl)[2-({2-[(methanesulfonyl)sulfanyl]ethyl}amino)-2-oxoethyl]amino}ethyl)glycine
CID 71749932
2-[(2-Amino-2-oxoethyl)-butylsulfonylamino]acetic acid
CID 107435665
2-[(2-Amino-2-oxoethyl)-(diethylsulfamoyl)amino]acetic acid
CID 107435717
2-[(2-Amino-2-oxoethyl)-methylsulfonylamino]acetic acid
CID 107435811
2-[Ethyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid
CID 115730634
2-[Ethyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]acetic acid
CID 167976019
({2-[(Aminosulfonyl)amino]-2-oxoethyl}{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}amino)acetic acid
CID 171976718

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 11250686) is 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CS(=O)(=O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is JIWHXGHXLCVUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O9S/c1-32(30,31)18-14(23)10-19-2-4-20(11-15(24)25)6-8-22(13-17(28)29)9-7-21(5-3-19)12-16(26)27/h2-13H2,1H3,(H,18,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 481.53 g/mol, XLogP of -3.46, 9 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-(methanesulfonamido)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 11250686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).