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

C25H34N8O13 — CID 134331104

IUPAC2-[[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
SMILESCCNC(=O)CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C25H34N8O13/c1-2-26-18(37)11-31(13-24(43)44)22(41)9-30-17(36)8-28-19(38)12-32(14-25(45)46)23(42)10-29-16(35)7-27-15(34)5-6-33-20(39)3-4-21(33)40/h3-4H,2,5-14H2,1H3,(H,26,37)(H,27,34)(H,28,38)(H,29,35)(H,30,36)(H,43,44)(H,45,46)
InChIKeySBBLCWKHQVTEHL-UHFFFAOYSA-N
MW654.59 g/mol
LogP-6.27
Rot. Bonds20

About 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

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 (PubChem CID 134331104) has the molecular formula C25H34N8O13 and a molecular weight of 654.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID134331104
Molecular FormulaC25H34N8O13
Molecular Weight654.59 g/mol
Exact Mass654.22
IUPAC Name2-[[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
SMILESCCNC(=O)CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C25H34N8O13/c1-2-26-18(37)11-31(13-24(43)44)22(41)9-30-17(36)8-28-19(38)12-32(14-25(45)46)23(42)10-29-16(35)7-27-15(34)5-6-33-20(39)3-4-21(33)40/h3-4H,2,5-14H2,1H3,(H,26,37)(H,27,34)(H,28,38)(H,29,35)(H,30,36)(H,43,44)(H,45,46)
InChIKeySBBLCWKHQVTEHL-UHFFFAOYSA-N
XLogP-6.27
TPSA298.10 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.59
LogP ≤ 5-6.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CN(CC(=O)O)C(=O)CNC(=O)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 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?
The InChIKey is SBBLCWKHQVTEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O13/c1-2-26-18(37)11-31(13-24(43)44)22(41)9-30-17(36)8-28-19(38)12-32(14-25(45)46)23(42)10-29-16(35)7-27-15(34)5-6-33-20(39)3-4-21(33)40/h3-4H,2,5-14H2,1H3,(H,26,37)(H,27,34)(H,28,38)(H,29,35)(H,30,36)(H,43,44)(H,45,46).
What are the key properties of 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?
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 has a molecular weight of 654.59 g/mol, XLogP of -6.27, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134331104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).