2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C20H33N5O7 — CID 156870750

IUPAC2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCCC1CC(=O)N(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O
InChIInChI=1S/C20H33N5O7/c1-2-15-11-17(27)25(20(15)32)4-3-21-16(26)12-22-5-7-23(13-18(28)29)9-10-24(8-6-22)14-19(30)31/h15H,2-14H2,1H3,(H,21,26)(H,28,29)(H,30,31)
InChIKeyNWRWVXDDPBCXFO-UHFFFAOYSA-N
MW455.51 g/mol
LogP-2.02
Rot. Bonds10

About 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 156870750) has the molecular formula C20H33N5O7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID156870750
Molecular FormulaC20H33N5O7
Molecular Weight455.51 g/mol
Exact Mass455.24
IUPAC Name2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCCC1CC(=O)N(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O
InChIInChI=1S/C20H33N5O7/c1-2-15-11-17(27)25(20(15)32)4-3-21-16(26)12-22-5-7-23(13-18(28)29)9-10-24(8-6-22)14-19(30)31/h15H,2-14H2,1H3,(H,21,26)(H,28,29)(H,30,31)
InChIKeyNWRWVXDDPBCXFO-UHFFFAOYSA-N
XLogP-2.02
TPSA150.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 156870750) is 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is CCC1CC(=O)N(CCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C1=O.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is NWRWVXDDPBCXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O7/c1-2-15-11-17(27)25(20(15)32)4-3-21-16(26)12-22-5-7-23(13-18(28)29)9-10-24(8-6-22)14-19(30)31/h15H,2-14H2,1H3,(H,21,26)(H,28,29)(H,30,31).
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 455.51 g/mol, XLogP of -2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 156870750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).