2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C22H33N5O8S — CID 138510760

About 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 138510760) has the molecular formula C22H33N5O8S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• PubChem CID: 138510760
• Molecular Formula: C22H33N5O8S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.20
• IUPAC Name: 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• SMILES: [H]/N=C/C(CCC#N)C(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O
• InChI: InChI=1S/C22H33N5O8S/c23-5-1-2-15(13-24)17(28)4-8-34-10-11-35-9-6-26-19(29)3-7-27-20(30)12-18(21(27)31)36-14-16(25)22(32)33/h13,15-16,18,24H,1-4,6-12,14,25H2,(H,26,29)(H,32,33)/b24-13+
• InChIKey: QXHZEYJSASJHPL-ZMOGYAJESA-N
• XLogP: -0.67
• TPSA: 212.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The IUPAC name of 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 138510760) is 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The canonical SMILES for 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is [H]/N=C/C(CCC#N)C(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O.

What is the InChIKey of 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The InChIKey is QXHZEYJSASJHPL-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H33N5O8S/c23-5-1-2-15(13-24)17(28)4-8-34-10-11-35-9-6-26-19(29)3-7-27-20(30)12-18(21(27)31)36-14-16(25)22(32)33/h13,15-16,18,24H,1-4,6-12,14,25H2,(H,26,29)(H,32,33)/b24-13+.

What are the key properties of 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 527.60 g/mol, XLogP of -0.67, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[1-[3-[2-[2-(6-cyano-4-methanimidoyl-3-oxohexoxy)ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 138510760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).