2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid

C20H31N5O7 — CID 67891904

IUPAC2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C(=O)NCCN1C(=O)C=CC1=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H31N5O7/c1-20(2,19(32)21-5-6-25-15(26)3-4-16(25)27)24-11-9-22(13-17(28)29)7-8-23(10-12-24)14-18(30)31/h3-4H,5-14H2,1-2H3,(H,21,32)(H,28,29)(H,30,31)
InChIKeyZOZPKNPBLIDKLJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP-2.11
Rot. Bonds9

About 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 67891904) has the molecular formula C20H31N5O7 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID67891904
Molecular FormulaC20H31N5O7
Molecular Weight453.50 g/mol
Exact Mass453.22
IUPAC Name2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCC(C)(C(=O)NCCN1C(=O)C=CC1=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C20H31N5O7/c1-20(2,19(32)21-5-6-25-15(26)3-4-16(25)27)24-11-9-22(13-17(28)29)7-8-23(10-12-24)14-18(30)31/h3-4H,5-14H2,1-2H3,(H,21,32)(H,28,29)(H,30,31)
InChIKeyZOZPKNPBLIDKLJ-UHFFFAOYSA-N
XLogP-2.11
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(Bis(carboxymethyl)amino)ethyl-(2-(2-(2,5-dioxopyrrol-1-yl)ethylamino)-2-oxoethyl)amino)acetic acid
CID 29982814
Maleimide-NOTA
CID 89884074
Maleimido-mono-amide-NOTA TFA Salt (Technical Grade)
CID 171364382
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 4251659
[N-(2-Maleimidoethyl)]diethylenetriaminepentaacetic Acid Monoamide
CID 10744415
2-[4,10-Bis(carboxymethyl)-7-[1-[[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 57610866
2-[4-(Carboxymethyl)-7-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]butyl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891262
2-[4-(Carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891906
2-[[2-[[2-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 118000199
2-[[2-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]acetyl]amino]acetic acid
CID 118000415
2-[2-[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 118586127
2-[[2-[[2-[[2-[Carboxymethyl-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 134331104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid (CID 67891904) is 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid is CC(C)(C(=O)NCCN1C(=O)C=CC1=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is ZOZPKNPBLIDKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O7/c1-20(2,19(32)21-5-6-25-15(26)3-4-16(25)27)24-11-9-22(13-17(28)29)7-8-23(10-12-24)14-18(30)31/h3-4H,5-14H2,1-2H3,(H,21,32)(H,28,29)(H,30,31).
What are the key properties of 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 453.50 g/mol, XLogP of -2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[1-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-methyl-1-oxopropan-2-yl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 67891904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).