2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H35N5O6 — CID 142103620

IUPAC2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H35N5O6/c1-2-3-20-17(26)14-22-6-4-21(12-13-25)5-7-23(15-18(27)28)10-11-24(9-8-22)16-19(29)30/h13H,2-12,14-16H2,1H3,(H,20,26)(H,27,28)(H,29,30)
InChIKeyZOCURZODIPLEIO-UHFFFAOYSA-N
MW429.52 g/mol
LogP-1.90
Rot. Bonds10

About 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 142103620) has the molecular formula C19H35N5O6 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID142103620
Molecular FormulaC19H35N5O6
Molecular Weight429.52 g/mol
Exact Mass429.26
IUPAC Name2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H35N5O6/c1-2-3-20-17(26)14-22-6-4-21(12-13-25)5-7-23(15-18(27)28)10-11-24(9-8-22)16-19(29)30/h13H,2-12,14-16H2,1H3,(H,20,26)(H,27,28)(H,29,30)
InChIKeyZOCURZODIPLEIO-UHFFFAOYSA-N
XLogP-1.90
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 5-1.90
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-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-[2-[2-(2-propoxyethoxy)ethoxy]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508120
2-[4-(carboxymethyl)-7-[2-(2-hydroxyethylamino)-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol;3-methylbutan-1-ol;2-methylpentane
CID 166167811
2-[7-(carboxymethyl)-4-(2-oxoethyl)-10-[2-oxo-2-[[1-[2-oxo-2-(pentylamino)ethyl]piperidin-4-yl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639963
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-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
CID 171639964
2-[7-(carboxymethyl)-4-[2-[2-[methyl-[3-oxo-3-(pentylamino)propyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 177167151
2-[4-[2-[2-[3-(butylamino)-3-oxopropoxy]ethylamino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640085
acetaldehyde;ethane;2-[4-ethyl-7-(2-oxoethyl)-10-[2-oxo-2-(6-oxohexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 170747892
ethane;2-[4-[2-[[3-[2-(hexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methane;methanol
CID 171640122
2-[4-(carboxymethyl)-7-[2-[2-[methyl-[2-(4-methylpentanoylamino)ethyl]amino]ethylamino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171804018
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 142103620) is 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCNC(=O)CN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is ZOCURZODIPLEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O6/c1-2-3-20-17(26)14-22-6-4-21(12-13-25)5-7-23(15-18(27)28)10-11-24(9-8-22)16-19(29)30/h13H,2-12,14-16H2,1H3,(H,20,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 429.52 g/mol, XLogP of -1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-[2-oxo-2-(propylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 142103620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).