4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid

C44H63N3O7S2 — CID 143824222

About 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid

4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid (PubChem CID 143824222) has the molecular formula C44H63N3O7S2 and a molecular weight of 810.14 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid
• PubChem CID: 143824222
• Molecular Formula: C44H63N3O7S2
• Molecular Weight: 810.14 g/mol
• Exact Mass: 809.41
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid
• SMILES: COS(=O)(=O)CCCCNc1ccccc1C(C)(C)C/C=C/C1=C(N(C)C(=O)OC(C)(C)C)/C(=C/C=C2/N(CCCCS(=O)O)c3ccccc3C2(C)C)CC1
• InChI: InChI=1S/C44H63N3O7S2/c1-42(2,3)54-41(48)46(8)40-33(19-18-28-43(4,5)35-20-10-12-22-37(35)45-29-14-17-32-56(51,52)53-9)24-25-34(40)26-27-39-44(6,7)36-21-11-13-23-38(36)47(39)30-15-16-31-55(49)50/h10-13,18-23,26-27,45H,14-17,24-25,28-32H2,1-9H3,(H,49,50)/b19-18+,34-26+,39-27+
• InChIKey: HPVASORVIYUXGW-NNTRUESRSA-N
• XLogP: 9.60
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.14
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid (CID 143824222) is 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid is COS(=O)(=O)CCCCNc1ccccc1C(C)(C)C/C=C/C1=C(N(C)C(=O)OC(C)(C)C)/C(=C/C=C2/N(CCCCS(=O)O)c3ccccc3C2(C)C)CC1.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?

The InChIKey is HPVASORVIYUXGW-NNTRUESRSA-N. The full InChI is InChI=1S/C44H63N3O7S2/c1-42(2,3)54-41(48)46(8)40-33(19-18-28-43(4,5)35-20-10-12-22-37(35)45-29-14-17-32-56(51,52)53-9)24-25-34(40)26-27-39-44(6,7)36-21-11-13-23-38(36)47(39)30-15-16-31-55(49)50/h10-13,18-23,26-27,45H,14-17,24-25,28-32H2,1-9H3,(H,49,50)/b19-18+,34-26+,39-27+.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid?

4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid has a molecular weight of 810.14 g/mol, XLogP of 9.60, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-4-[2-(4-methoxysulfonylbutylamino)phenyl]-4-methylpent-1-enyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfinic acid is sourced from PubChem (CID 143824222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).