2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid

C21H40N6O5 — CID 171804569

IUPAC2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)NCCCCN)CC1
InChIInChI=1S/C21H40N6O5/c1-17(2)18(28)14-25-7-9-26(10-12-27(11-8-25)16-21(31)32)15-20(30)24-13-19(29)23-6-4-3-5-22/h17H,3-16,22H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)
InChIKeyIUYUBBHAOIVZJR-UHFFFAOYSA-N
MW456.59 g/mol
LogP-1.81
Rot. Bonds13

About 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 171804569) has the molecular formula C21H40N6O5 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID171804569
Molecular FormulaC21H40N6O5
Molecular Weight456.59 g/mol
Exact Mass456.31
IUPAC Name2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)NCCCCN)CC1
InChIInChI=1S/C21H40N6O5/c1-17(2)18(28)14-25-7-9-26(10-12-27(11-8-25)16-21(31)32)15-20(30)24-13-19(29)23-6-4-3-5-22/h17H,3-16,22H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)
InChIKeyIUYUBBHAOIVZJR-UHFFFAOYSA-N
XLogP-1.81
TPSA148.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-(6-pyrrolidin-1-ylhexylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167457655
2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
(2S)-2-amino-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 177035728
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
CID 58262387
CID 58262387
2-[4-[2-[[2-[[1-[[1-[(7-amino-1-chloro-2-oxoheptan-3-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123834567
2-[4-[2-[[(5S)-6-amino-5-[[4-[3-[2-[2-(4-aminobutoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170257166

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid is CC(C)C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)NCCCCN)CC1.
What is the InChIKey of 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is IUYUBBHAOIVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O5/c1-17(2)18(28)14-25-7-9-26(10-12-27(11-8-25)16-21(31)32)15-20(30)24-13-19(29)23-6-4-3-5-22/h17H,3-16,22H2,1-2H3,(H,23,29)(H,24,30)(H,31,32).
What are the key properties of 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 456.59 g/mol, XLogP of -1.81, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(4-aminobutylamino)-2-oxoethyl]amino]-2-oxoethyl]-7-(3-methyl-2-oxobutyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 171804569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).