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

C16H31N5O5 — CID 170568686

IUPAC2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H31N5O5/c1-2-18-3-5-20(12-15(23)24)9-7-19(11-14(17)22)8-10-21(6-4-18)13-16(25)26/h2-13H2,1H3,(H2,17,22)(H,23,24)(H,25,26)
InChIKeyKVYBVJAPMPXBBD-UHFFFAOYSA-N
MW373.45 g/mol
LogP-2.12
Rot. Bonds7

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

2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170568686) has the molecular formula C16H31N5O5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170568686
Molecular FormulaC16H31N5O5
Molecular Weight373.45 g/mol
Exact Mass373.23
IUPAC Name2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H31N5O5/c1-2-18-3-5-20(12-15(23)24)9-7-19(11-14(17)22)8-10-21(6-4-18)13-16(25)26/h2-13H2,1H3,(H2,17,22)(H,23,24)(H,25,26)
InChIKeyKVYBVJAPMPXBBD-UHFFFAOYSA-N
XLogP-2.12
TPSA130.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-2.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
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
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-ethyl-7,10-bis(2-hydroperoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 54082006
2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone
CID 177242208
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170568686) is 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(N)=O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is KVYBVJAPMPXBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5/c1-2-18-3-5-20(12-15(23)24)9-7-19(11-14(17)22)8-10-21(6-4-18)13-16(25)26/h2-13H2,1H3,(H2,17,22)(H,23,24)(H,25,26).
What are the key properties of 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 373.45 g/mol, XLogP of -2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170568686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).