2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C19H34N4O4 — CID 122025883

About 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122025883) has the molecular formula C19H34N4O4 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122025883
• Molecular Formula: C19H34N4O4
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.26
• IUPAC Name: 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2C[C@@H](OC)C[C@H]2CN2CCCC2)C1
• InChI: InChI=1S/C19H34N4O4/c1-3-22(13-18(24)25)15-8-14(9-15)20-19(26)23-12-17(27-2)10-16(23)11-21-6-4-5-7-21/h14-17H,3-13H2,1-2H3,(H,20,26)(H,24,25)/t14?,15?,16-,17-/m0/s1
• InChIKey: USMOQXXMHMRJCH-GQGLESIBSA-N
• XLogP: 0.82
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122025883) is 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2C[C@@H](OC)C[C@H]2CN2CCCC2)C1.

What is the InChIKey of 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The InChIKey is USMOQXXMHMRJCH-GQGLESIBSA-N. The full InChI is InChI=1S/C19H34N4O4/c1-3-22(13-18(24)25)15-8-14(9-15)20-19(26)23-12-17(27-2)10-16(23)11-21-6-4-5-7-21/h14-17H,3-13H2,1-2H3,(H,20,26)(H,24,25)/t14?,15?,16-,17-/m0/s1.

What are the key properties of 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 382.51 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).