2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid

C20H33N5O9 — CID 156905096

IUPAC2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
SMILESCCN(CC(=O)O)C(=O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H33N5O9/c1-2-25(15-20(33)34)16(26)11-21-3-5-22(12-17(27)28)7-9-24(14-19(31)32)10-8-23(6-4-21)13-18(29)30/h3,5H,2,4,6-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/b5-3-
InChIKeyQJTKRWPGSIVRQA-HYXAFXHYSA-N
MW487.51 g/mol
LogP-2.13
Rot. Bonds11

About 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid

2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid (PubChem CID 156905096) has the molecular formula C20H33N5O9 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
PubChem CID156905096
Molecular FormulaC20H33N5O9
Molecular Weight487.51 g/mol
Exact Mass487.23
IUPAC Name2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
SMILESCCN(CC(=O)O)C(=O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H33N5O9/c1-2-25(15-20(33)34)16(26)11-21-3-5-22(12-17(27)28)7-9-24(14-19(31)32)10-8-23(6-4-21)13-18(29)30/h3,5H,2,4,6-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/b5-3-
InChIKeyQJTKRWPGSIVRQA-HYXAFXHYSA-N
XLogP-2.13
TPSA182.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
2-[(8Z)-4-[2-[benzyl(carboxymethyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid;gadolinium
CID 156905100
2-[ethyl-[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
CID 134552153
2-[4,7-bis[2-(diethylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]-N,N-diethylacetamide
CID 14434735
2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 74828821
3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43397033
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 62822911
2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
CID 142768231
2-[4-[(2-amino-2-oxoethyl)-ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 103103574
2-[4,7,10-tris[2-[bis(carboxymethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118005296
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768463
N,N-diethyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 78788102

Frequently Asked Questions

What is the IUPAC name of 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The IUPAC name of 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid (CID 156905096) is 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The canonical SMILES for 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid is CCN(CC(=O)O)C(=O)CN1/C=C\N(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The InChIKey is QJTKRWPGSIVRQA-HYXAFXHYSA-N. The full InChI is InChI=1S/C20H33N5O9/c1-2-25(15-20(33)34)16(26)11-21-3-5-22(12-17(27)28)7-9-24(14-19(31)32)10-8-23(6-4-21)13-18(29)30/h3,5H,2,4,6-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/b5-3-.
What are the key properties of 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid has a molecular weight of 487.51 g/mol, XLogP of -2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8Z)-4,7-bis(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid is sourced from PubChem (CID 156905096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).