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

C36H54N5O4S+ — CID 140682343

IUPACtert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium
SMILESCC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(CN3CCN(CCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)CC3)c(O)ccc12
InChIInChI=1S/C36H53N5O4S/c1-35(2,3)21-27-26-11-12-29(42)28(32(26)38-34(27)46-36(4,5)6)23-40-19-17-39(18-20-40)16-15-37-33(45)25-9-7-24(8-10-25)22-41-30(43)13-14-31(41)44/h11-14,24-25,38,42H,7-10,15-23H2,1-6H3,(H,37,45)/p+1
InChIKeyKEFFKOKZDRDUCW-UHFFFAOYSA-O
MW652.93 g/mol
LogP4.40
Rot. Bonds10

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

tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium (PubChem CID 140682343) has the molecular formula C36H54N5O4S+ and a molecular weight of 652.93 g/mol. Its IUPAC name is tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium.

Molecular Properties

Compound Nametert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium
PubChem CID140682343
Molecular FormulaC36H54N5O4S+
Molecular Weight652.93 g/mol
Exact Mass652.39
IUPAC Nametert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium
SMILESCC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(CN3CCN(CCNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)CC3)c(O)ccc12
InChIInChI=1S/C36H53N5O4S/c1-35(2,3)21-27-26-11-12-29(42)28(32(26)38-34(27)46-36(4,5)6)23-40-19-17-39(18-20-40)16-15-37-33(45)25-9-7-24(8-10-25)22-41-30(43)13-14-31(41)44/h11-14,24-25,38,42H,7-10,15-23H2,1-6H3,(H,37,45)/p+1
InChIKeyKEFFKOKZDRDUCW-UHFFFAOYSA-O
XLogP4.40
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.93
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium?
The IUPAC name of tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium (CID 140682343) is tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium.
What is the SMILES notation for tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium?
The canonical SMILES for tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium is CC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(CN3CCN(CCNC(=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-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium?
The InChIKey is KEFFKOKZDRDUCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H53N5O4S/c1-35(2,3)21-27-26-11-12-29(42)28(32(26)38-34(27)46-36(4,5)6)23-40-19-17-39(18-20-40)16-15-37-33(45)25-9-7-24(8-10-25)22-41-30(43)13-14-31(41)44/h11-14,24-25,38,42H,7-10,15-23H2,1-6H3,(H,37,45)/p+1.
What are the key properties of tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium?
tert-butyl-[3-(2,2-dimethylpropyl)-7-[[4-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium has a molecular weight of 652.93 g/mol, XLogP of 4.40, 10 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-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethyl]piperazin-1-yl]methyl]-6-hydroxy-1H-indol-2-yl]sulfanium is sourced from PubChem (CID 140682343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).