2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C21H41N5O5 — CID 144632161

IUPAC2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCC(C)C)CC1
InChIInChI=1S/C21H41N5O5/c1-4-23-7-9-24(15-19(27)22-6-5-18(2)3)11-12-26(17-21(30)31)14-13-25(10-8-23)16-20(28)29/h18H,4-17H2,1-3H3,(H,22,27)(H,28,29)(H,30,31)
InChIKeyWCCQPSVHDWBAQY-UHFFFAOYSA-N
MW443.59 g/mol
LogP-0.44
Rot. Bonds10

About 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 144632161) has the molecular formula C21H41N5O5 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID144632161
Molecular FormulaC21H41N5O5
Molecular Weight443.59 g/mol
Exact Mass443.31
IUPAC Name2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCC(C)C)CC1
InChIInChI=1S/C21H41N5O5/c1-4-23-7-9-24(15-19(27)22-6-5-18(2)3)11-12-26(17-21(30)31)14-13-25(10-8-23)16-20(28)29/h18H,4-17H2,1-3H3,(H,22,27)(H,28,29)(H,30,31)
InChIKeyWCCQPSVHDWBAQY-UHFFFAOYSA-N
XLogP-0.44
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177167023
2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-(3-methylpentoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639507
2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]acetic acid
CID 82041147
2-[7-[2-[[6-(butylamino)-6-oxohexyl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639687
N-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 109002098
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757938
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
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-(4-ethylpiperazin-1-yl)-N-pentylacetamide
CID 108995511
2-[7-[2-[2-[2-[[4-(butylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 177166998

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 144632161) is 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCC(C)C)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is WCCQPSVHDWBAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O5/c1-4-23-7-9-24(15-19(27)22-6-5-18(2)3)11-12-26(17-21(30)31)14-13-25(10-8-23)16-20(28)29/h18H,4-17H2,1-3H3,(H,22,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 443.59 g/mol, XLogP of -0.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 144632161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).