2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid

C12H24N6O6 — CID 129158009

IUPAC2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)NCCCCNC(=O)NCCNC(=O)O
InChIInChI=1S/C12H24N6O6/c19-9(15-5-7-17-11(21)22)13-3-1-2-4-14-10(20)16-6-8-18-12(23)24/h17-18H,1-8H2,(H,21,22)(H,23,24)(H2,13,15,19)(H2,14,16,20)
InChIKeyREPMNZKYYMMYQG-UHFFFAOYSA-N
MW348.36 g/mol
LogP-1.10
Rot. Bonds11

About 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid

2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid (PubChem CID 129158009) has the molecular formula C12H24N6O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid
PubChem CID129158009
Molecular FormulaC12H24N6O6
Molecular Weight348.36 g/mol
Exact Mass348.18
IUPAC Name2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)NCCCCNC(=O)NCCNC(=O)O
InChIInChI=1S/C12H24N6O6/c19-9(15-5-7-17-11(21)22)13-3-1-2-4-14-10(20)16-6-8-18-12(23)24/h17-18H,1-8H2,(H,21,22)(H,23,24)(H2,13,15,19)(H2,14,16,20)
InChIKeyREPMNZKYYMMYQG-UHFFFAOYSA-N
XLogP-1.10
TPSA180.92 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 5-1.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid?
The IUPAC name of 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid (CID 129158009) is 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid?
The canonical SMILES for 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid is O=C(O)NCCNC(=O)NCCCCNC(=O)NCCNC(=O)O.
What is the InChIKey of 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid?
The InChIKey is REPMNZKYYMMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O6/c19-9(15-5-7-17-11(21)22)13-3-1-2-4-14-10(20)16-6-8-18-12(23)24/h17-18H,1-8H2,(H,21,22)(H,23,24)(H2,13,15,19)(H2,14,16,20).
What are the key properties of 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid?
2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid has a molecular weight of 348.36 g/mol, XLogP of -1.10, 11 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(carboxyamino)ethylcarbamoylamino]butylcarbamoylamino]ethylcarbamic acid is sourced from PubChem (CID 129158009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).