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

C20H35N5O9 — CID 118499456

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O9/c1-2-34-20(33)11-21-16(26)12-22-3-5-23(13-17(27)28)7-9-25(15-19(31)32)10-8-24(6-4-22)14-18(29)30/h2-15H2,1H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyZMSWMNYAPARVBX-UHFFFAOYSA-N
MW489.53 g/mol
LogP-2.86
Rot. Bonds11

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

2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 118499456) has the molecular formula C20H35N5O9 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID118499456
Molecular FormulaC20H35N5O9
Molecular Weight489.53 g/mol
Exact Mass489.24
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H35N5O9/c1-2-34-20(33)11-21-16(26)12-22-3-5-23(13-17(27)28)7-9-25(15-19(31)32)10-8-24(6-4-22)14-18(29)30/h2-15H2,1H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyZMSWMNYAPARVBX-UHFFFAOYSA-N
XLogP-2.86
TPSA180.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 5-2.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61206204
2-[[2-[7-(carboxymethyl)-4,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid;ethane
CID 142357822
ethyl 2-[[2-(3-aminopyrrolidin-1-yl)acetyl]amino]acetate
CID 112707932
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-2,2-bis[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;tetrakis(gadolinium(3+))
CID 175101202
2-[4,7-bis(carboxymethyl)-10-[2-[(3-ethoxy-3-methylbutyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 129273950
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243
3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 129038037
2-[4,7-bis(carboxymethyl)-10-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177276720
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 141094929

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 118499456) is 2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCOC(=O)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-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZMSWMNYAPARVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O9/c1-2-34-20(33)11-21-16(26)12-22-3-5-23(13-17(27)28)7-9-25(15-19(31)32)10-8-24(6-4-22)14-18(29)30/h2-15H2,1H3,(H,21,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 489.53 g/mol, XLogP of -2.86, 11 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-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 118499456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).