tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium

C39H58N5O5S+ — CID 140682305

About tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium

tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium (PubChem CID 140682305) has the molecular formula C39H58N5O5S+ and a molecular weight of 708.99 g/mol. Its IUPAC name is tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium.

Molecular Properties

• Compound Name: tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium
• PubChem CID: 140682305
• Molecular Formula: C39H58N5O5S+
• Molecular Weight: 708.99 g/mol
• Exact Mass: 708.42
• IUPAC Name: tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium
• SMILES: CC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(N3CCN(C(=O)CCCCCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)CC3)c(O)ccc12
• InChI: InChI=1S/C39H57N5O5S/c1-38(2,3)24-29-28-15-16-30(45)35(34(28)41-37(29)50-39(4,5)6)43-22-20-42(21-23-43)31(46)10-8-7-9-19-40-36(49)27-13-11-26(12-14-27)25-44-32(47)17-18-33(44)48/h15-18,26-27,41,45H,7-14,19-25H2,1-6H3,(H,40,49)/p+1
• InChIKey: DCDGPQVBMXNFNW-UHFFFAOYSA-O
• XLogP: 5.49
• TPSA: 126.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.99
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium?

The IUPAC name of tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium (CID 140682305) is tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium.

What is the SMILES notation for tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium?

The canonical SMILES for tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium is CC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(N3CCN(C(=O)CCCCCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)CC3)c(O)ccc12.

What is the InChIKey of tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium?

The InChIKey is DCDGPQVBMXNFNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H57N5O5S/c1-38(2,3)24-29-28-15-16-30(45)35(34(28)41-37(29)50-39(4,5)6)43-22-20-42(21-23-43)31(46)10-8-7-9-19-40-36(49)27-13-11-26(12-14-27)25-44-32(47)17-18-33(44)48/h15-18,26-27,41,45H,7-14,19-25H2,1-6H3,(H,40,49)/p+1.

What are the key properties of tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium?

tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium has a molecular weight of 708.99 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-(2,2-dimethylpropyl)-7-[4-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoyl]piperazin-1-yl]-6-hydroxy-1H-indol-2-yl]sulfanium is sourced from PubChem (CID 140682305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).