2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol

C20H40N4O7 — CID 155716063

IUPAC2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
SMILESCC.CC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.CO
InChIInChI=1S/C17H30N4O6.C2H6.CH4O/c1-15(23)12-19-6-8-20(13-16(24)25)4-2-18(10-11-22)3-5-21(9-7-19)14-17(26)27;2*1-2/h11H,2-10,12-14H2,1H3,(H,24,25)(H,26,27);1-2H3;2H,1H3
InChIKeyUQYJDJVGGFZLMU-UHFFFAOYSA-N
MW448.56 g/mol
LogP-1.20
Rot. Bonds8

About 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol

2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol (PubChem CID 155716063) has the molecular formula C20H40N4O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
PubChem CID155716063
Molecular FormulaC20H40N4O7
Molecular Weight448.56 g/mol
Exact Mass448.29
IUPAC Name2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol
SMILESCC.CC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.CO
InChIInChI=1S/C17H30N4O6.C2H6.CH4O/c1-15(23)12-19-6-8-20(13-16(24)25)4-2-18(10-11-22)3-5-21(9-7-19)14-17(26)27;2*1-2/h11H,2-10,12-14H2,1H3,(H,24,25)(H,26,27);1-2H3;2H,1H3
InChIKeyUQYJDJVGGFZLMU-UHFFFAOYSA-N
XLogP-1.20
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
ethane;2-[11-(2-oxoethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 171085114
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
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510
2-[7-(carboxymethyl)-3,5-bis(2-oxoethyl)-1,3,5,7-tetrazonan-1-yl]acetic acid
CID 177001576
2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
CID 160654190
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol?
The IUPAC name of 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol (CID 155716063) is 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol is CC.CC(=O)CN1CCN(CC(=O)O)CCN(CC=O)CCN(CC(=O)O)CC1.CO.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol?
The InChIKey is UQYJDJVGGFZLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O6.C2H6.CH4O/c1-15(23)12-19-6-8-20(13-16(24)25)4-2-18(10-11-22)3-5-21(9-7-19)14-17(26)27;2*1-2/h11H,2-10,12-14H2,1H3,(H,24,25)(H,26,27);1-2H3;2H,1H3.
What are the key properties of 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol?
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol has a molecular weight of 448.56 g/mol, XLogP of -1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;methanol is sourced from PubChem (CID 155716063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).