4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid

C18H28N4O7 — CID 169053992

IUPAC4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCCNCCN(CCNC(=O)CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N4O7/c23-14(3-6-18(28)29)20-9-11-21(10-8-19-7-1-2-17(26)27)12-13-22-15(24)4-5-16(22)25/h4-5,19H,1-3,6-13H2,(H,20,23)(H,26,27)(H,28,29)
InChIKeyAVDVTCWFZMHVGD-UHFFFAOYSA-N
MW412.44 g/mol
LogP-1.35
Rot. Bonds16

About 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 169053992) has the molecular formula C18H28N4O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid
PubChem CID169053992
Molecular FormulaC18H28N4O7
Molecular Weight412.44 g/mol
Exact Mass412.20
IUPAC Name4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCCNCCN(CCNC(=O)CCC(=O)O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C18H28N4O7/c23-14(3-6-18(28)29)20-9-11-21(10-8-19-7-1-2-17(26)27)12-13-22-15(24)4-5-16(22)25/h4-5,19H,1-3,6-13H2,(H,20,23)(H,26,27)(H,28,29)
InChIKeyAVDVTCWFZMHVGD-UHFFFAOYSA-N
XLogP-1.35
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid (CID 169053992) is 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid is O=C(O)CCCNCCN(CCNC(=O)CCC(=O)O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is AVDVTCWFZMHVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7/c23-14(3-6-18(28)29)20-9-11-21(10-8-19-7-1-2-17(26)27)12-13-22-15(24)4-5-16(22)25/h4-5,19H,1-3,6-13H2,(H,20,23)(H,26,27)(H,28,29).
What are the key properties of 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid?
4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 412.44 g/mol, XLogP of -1.35, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-carboxypropylamino)ethyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 169053992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).