2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid

C24H45N9O10 — CID 89148034

IUPAC2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
SMILESCOOCNC(=O)CN1CCN(CC(=O)NCCN)CCN(CC(=O)NCC(=O)O)CCN(CC(=O)NCC(=O)O)CC1
InChIInChI=1S/C24H45N9O10/c1-42-43-18-29-22(37)17-33-10-5-30(14-19(34)26-3-2-25)4-6-31(15-20(35)27-12-23(38)39)7-8-32(9-11-33)16-21(36)28-13-24(40)41/h2-18,25H2,1H3,(H,26,34)(H,27,35)(H,28,36)(H,29,37)(H,38,39)(H,40,41)
InChIKeyZJWWCZYSRJHDQJ-UHFFFAOYSA-N
MW619.68 g/mol
LogP-5.66
Rot. Bonds17

About 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid

2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid (PubChem CID 89148034) has the molecular formula C24H45N9O10 and a molecular weight of 619.68 g/mol. Its IUPAC name is 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
PubChem CID89148034
Molecular FormulaC24H45N9O10
Molecular Weight619.68 g/mol
Exact Mass619.33
IUPAC Name2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid
SMILESCOOCNC(=O)CN1CCN(CC(=O)NCCN)CCN(CC(=O)NCC(=O)O)CCN(CC(=O)NCC(=O)O)CC1
InChIInChI=1S/C24H45N9O10/c1-42-43-18-29-22(37)17-33-10-5-30(14-19(34)26-3-2-25)4-6-31(15-20(35)27-12-23(38)39)7-8-32(9-11-33)16-21(36)28-13-24(40)41/h2-18,25H2,1H3,(H,26,34)(H,27,35)(H,28,36)(H,29,37)(H,38,39)(H,40,41)
InChIKeyZJWWCZYSRJHDQJ-UHFFFAOYSA-N
XLogP-5.66
TPSA248.44 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 5-5.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

CID 58262387
CID 58262387
bis(N-(2-aminoethyl)-2-(4-methylpiperazin-1-yl)acetamide);methane
CID 157343011
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
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
N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101418883
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
2-[4-(3-aminopropyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 54956375
2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid
CID 171804569
N-(2-aminoethyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 61207322
2-[[2-oxo-2-[3-[2-[2-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]acetic acid
CID 177035736
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
N-[2-(2-aminoethoxy)ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 175195064

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid (CID 89148034) is 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid is COOCNC(=O)CN1CCN(CC(=O)NCCN)CCN(CC(=O)NCC(=O)O)CCN(CC(=O)NCC(=O)O)CC1.
What is the InChIKey of 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?
The InChIKey is ZJWWCZYSRJHDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N9O10/c1-42-43-18-29-22(37)17-33-10-5-30(14-19(34)26-3-2-25)4-6-31(15-20(35)27-12-23(38)39)7-8-32(9-11-33)16-21(36)28-13-24(40)41/h2-18,25H2,1H3,(H,26,34)(H,27,35)(H,28,36)(H,29,37)(H,38,39)(H,40,41).
What are the key properties of 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid?
2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid has a molecular weight of 619.68 g/mol, XLogP of -5.66, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-10-[2-(carboxymethylamino)-2-oxoethyl]-7-[2-(methylperoxymethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 89148034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).