N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide

C50H64FN5O7 — CID 149305405

About N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide

N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide (PubChem CID 149305405) has the molecular formula C50H64FN5O7 and a molecular weight of 866.09 g/mol. Its IUPAC name is N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide.

Molecular Properties

• Compound Name: N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide
• PubChem CID: 149305405
• Molecular Formula: C50H64FN5O7
• Molecular Weight: 866.09 g/mol
• Exact Mass: 865.48
• IUPAC Name: N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide
• SMILES: CC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)CNC(=O)CCc2ccc(NC(=O)CCCCCCCCCCCC3CCC3)cc2)C1=O
• InChI: InChI=1S/C50H64FN5O7/c1-35(32-52-45(58)28-21-38-19-24-42(25-20-38)54-46(59)16-11-9-7-5-3-4-6-8-10-13-37-14-12-15-37)55(33-39-17-22-41(51)23-18-39)47(60)34-56-48(61)50(63-49(56)62)30-29-40-31-43(53-36(2)57)26-27-44(40)50/h17-20,22-27,31,35,37H,3-16,21,28-30,32-34H2,1-2H3,(H,52,58)(H,53,57)(H,54,59)/t35-,50+/m0/s1
• InChIKey: YOBHXNYQDMMWOV-QUQHCDHVSA-N
• XLogP: 9.10
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.09
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide?

The IUPAC name of N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide (CID 149305405) is N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide.

What is the SMILES notation for N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide?

The canonical SMILES for N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide is CC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)CNC(=O)CCc2ccc(NC(=O)CCCCCCCCCCCC3CCC3)cc2)C1=O.

What is the InChIKey of N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide?

The InChIKey is YOBHXNYQDMMWOV-QUQHCDHVSA-N. The full InChI is InChI=1S/C50H64FN5O7/c1-35(32-52-45(58)28-21-38-19-24-42(25-20-38)54-46(59)16-11-9-7-5-3-4-6-8-10-13-37-14-12-15-37)55(33-39-17-22-41(51)23-18-39)47(60)34-56-48(61)50(63-49(56)62)30-29-40-31-43(53-36(2)57)26-27-44(40)50/h17-20,22-27,31,35,37H,3-16,21,28-30,32-34H2,1-2H3,(H,52,58)(H,53,57)(H,54,59)/t35-,50+/m0/s1.

What are the key properties of N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide?

N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide has a molecular weight of 866.09 g/mol, XLogP of 9.10, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[(2S)-2-[[2-[(3R)-6-acetamido-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetyl]-[(4-fluorophenyl)methyl]amino]propyl]amino]-3-oxopropyl]phenyl]-12-cyclobutyldodecanamide is sourced from PubChem (CID 149305405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).