N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide

C54H84N6O8S2 — CID 153489078

About N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide

N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide (PubChem CID 153489078) has the molecular formula C54H84N6O8S2 and a molecular weight of 1009.43 g/mol. Its IUPAC name is N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide.

Molecular Properties

• Compound Name: N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide
• PubChem CID: 153489078
• Molecular Formula: C54H84N6O8S2
• Molecular Weight: 1009.43 g/mol
• Exact Mass: 1008.58
• IUPAC Name: N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide
• SMILES: CCCCCCCCS(=O)(=O)NCCC(=O)/N=C1\C=C2C(=C\C1=C1\C(=O)C(c3cc4c(cc3NC(=O)CCNS(=O)(=O)CCCCCCCC)N(C(C)C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C(C)C
• InChI: InChI=1S/C54H84N6O8S2/c1-13-15-17-19-21-23-29-69(65,66)55-27-25-47(61)57-43-33-45-41(53(9,10)37(7)59(45)35(3)4)31-39(43)49-51(63)50(52(49)64)40-32-42-46(60(36(5)6)38(8)54(42,11)12)34-44(40)58-48(62)26-28-56-70(67,68)30-24-22-20-18-16-14-2/h31-38,55-56,63H,13-30H2,1-12H3,(H,57,61)/b50-40-,58-44+
• InChIKey: BSZYUPVMEHNFIB-RJNWXGMESA-N
• XLogP: 9.94
• TPSA: 194.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.43
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide?

The IUPAC name of N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide (CID 153489078) is N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide.

What is the SMILES notation for N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide?

The canonical SMILES for N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide is CCCCCCCCS(=O)(=O)NCCC(=O)/N=C1\C=C2C(=C\C1=C1\C(=O)C(c3cc4c(cc3NC(=O)CCNS(=O)(=O)CCCCCCCC)N(C(C)C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C(C)C.

What is the InChIKey of N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide?

The InChIKey is BSZYUPVMEHNFIB-RJNWXGMESA-N. The full InChI is InChI=1S/C54H84N6O8S2/c1-13-15-17-19-21-23-29-69(65,66)55-27-25-47(61)57-43-33-45-41(53(9,10)37(7)59(45)35(3)4)31-39(43)49-51(63)50(52(49)64)40-32-42-46(60(36(5)6)38(8)54(42,11)12)34-44(40)58-48(62)26-28-56-70(67,68)30-24-22-20-18-16-14-2/h31-38,55-56,63H,13-30H2,1-12H3,(H,57,61)/b50-40-,58-44+.

What are the key properties of N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide?

N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide has a molecular weight of 1009.43 g/mol, XLogP of 9.94, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3Z)-2-hydroxy-4-oxo-3-[2,3,3-trimethyl-6-[3-(octylsulfonylamino)propanoylimino]-1-propan-2-yl-2H-indol-5-ylidene]cyclobuten-1-yl]-2,3,3-trimethyl-1-propan-2-yl-2H-indol-6-yl]-3-(octylsulfonylamino)propanamide is sourced from PubChem (CID 153489078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).