2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C17H30N4O7 — CID 164874677

IUPAC2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC1CN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C17H30N4O7/c1-14-10-20(8-9-22)5-4-18(11-15(23)24)2-3-19(12-16(25)26)6-7-21(14)13-17(27)28/h9,14H,2-8,10-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyISDDSNCWGHDJSQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP-1.95
Rot. Bonds8

About 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 164874677) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID164874677
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC1CN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C17H30N4O7/c1-14-10-20(8-9-22)5-4-18(11-15(23)24)2-3-19(12-16(25)26)6-7-21(14)13-17(27)28/h9,14H,2-8,10-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyISDDSNCWGHDJSQ-UHFFFAOYSA-N
XLogP-1.95
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309569
ethane;2-[4,7,10-tris(carboxymethyl)-9-methyl-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 145309568
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[4-(carboxymethyl)-5-methyl-7-(2-nitroso-2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 129146141
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[(2S)-2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 166175465
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
CID 155716063
2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
CID 177001576
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833

Frequently Asked Questions

What is the IUPAC name of 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 164874677) is 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC1CN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O.
What is the InChIKey of 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ISDDSNCWGHDJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-14-10-20(8-9-22)5-4-18(11-15(23)24)2-3-19(12-16(25)26)6-7-21(14)13-17(27)28/h9,14H,2-8,10-13H2,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of -1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,10-bis(carboxymethyl)-6-methyl-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 164874677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).