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

C17H31N5O7 — CID 19838418

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O7/c1-18-14(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)
InChIKeyVFQMLQCKWUVYQS-UHFFFAOYSA-N
MW417.46 g/mol
LogP-2.79
Rot. Bonds8

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

2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 19838418) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID19838418
Molecular FormulaC17H31N5O7
Molecular Weight417.46 g/mol
Exact Mass417.22
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H31N5O7/c1-18-14(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)
InChIKeyVFQMLQCKWUVYQS-UHFFFAOYSA-N
XLogP-2.79
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 5-2.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-aminoacetic acid;2-[7-(carboxymethyl)-4-[2-(methylamino)-2-oxoethyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 155726280
3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 122463672
2-[4,10-bis(carboxymethyl)-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanamine
CID 159172454
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
CID 149028587
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 155097087
2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
CID 63892098
N-methyl-2-[7-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 10615193
N-methyl-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 89043934
ethane;N-methyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 170709333
2-[4-[2-(tert-butylamino)-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;yttrium
CID 59282721

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 19838418) is 2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CNC(=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-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VFQMLQCKWUVYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-18-14(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-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of -2.79, 8 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-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 19838418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).