2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid

C17H30N4O4 — CID 122026089

About 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122026089) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122026089
• Molecular Formula: C17H30N4O4
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.23
• IUPAC Name: 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
• SMILES: CCCN1CCCN(C(=O)NC2CC(N(CC)CC(=O)O)C2)CC1=O
• InChI: InChI=1S/C17H30N4O4/c1-3-6-20-7-5-8-21(11-15(20)22)17(25)18-13-9-14(10-13)19(4-2)12-16(23)24/h13-14H,3-12H2,1-2H3,(H,18,25)(H,23,24)
• InChIKey: TWVDKUAAHVLRJZ-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid (CID 122026089) is 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid is CCCN1CCCN(C(=O)NC2CC(N(CC)CC(=O)O)C2)CC1=O.

What is the InChIKey of 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?

The InChIKey is TWVDKUAAHVLRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-3-6-20-7-5-8-21(11-15(20)22)17(25)18-13-9-14(10-13)19(4-2)12-16(23)24/h13-14H,3-12H2,1-2H3,(H,18,25)(H,23,24).

What are the key properties of 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 354.45 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[(3-oxo-4-propyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122026089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).