ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate

C30H44N4O10S — CID 20768098

About ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate

ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate (PubChem CID 20768098) has the molecular formula C30H44N4O10S and a molecular weight of 652.77 g/mol. Its IUPAC name is ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate
• PubChem CID: 20768098
• Molecular Formula: C30H44N4O10S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.28
• IUPAC Name: ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate
• SMILES: CCOC(=O)C(CCc1ccccc1)CNC(C)C(=O)N1CCCC1C(=O)SCC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C30H44N4O10S/c1-4-42-28(37)24(15-14-23-11-6-5-7-12-23)19-31-21(2)27(36)33-16-10-13-26(33)30(39)45-20-25(32-22(3)35)29(38)43-17-8-9-18-44-34(40)41/h5-7,11-12,21,24-26,31H,4,8-10,13-20H2,1-3H3,(H,32,35)
• InChIKey: CSNBQTKALNBRLY-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 183.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate?

The IUPAC name of ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate (CID 20768098) is ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate.

What is the SMILES notation for ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate?

The canonical SMILES for ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)CNC(C)C(=O)N1CCCC1C(=O)SCC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate?

The InChIKey is CSNBQTKALNBRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O10S/c1-4-42-28(37)24(15-14-23-11-6-5-7-12-23)19-31-21(2)27(36)33-16-10-13-26(33)30(39)45-20-25(32-22(3)35)29(38)43-17-8-9-18-44-34(40)41/h5-7,11-12,21,24-26,31H,4,8-10,13-20H2,1-3H3,(H,32,35).

What are the key properties of ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate?

ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate has a molecular weight of 652.77 g/mol, XLogP of 2.06, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[1-[2-[2-acetamido-3-(4-nitrooxybutoxy)-3-oxopropyl]sulfanylcarbonylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]methyl]-4-phenylbutanoate is sourced from PubChem (CID 20768098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).