tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide

C30H51N3O4S — CID 159843128

IUPACtert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide
SMILESCC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(CN3CCC(CCNC(=O)OC(C)(C)C)CC3)c(O)ccc12.[OH-]
InChIInChI=1S/C30H49N3O3S.H2O/c1-28(2,3)18-22-21-10-11-24(34)23(25(21)32-26(22)37-30(7,8)9)19-33-16-13-20(14-17-33)12-15-31-27(35)36-29(4,5)6;/h10-11,20,32,34H,12-19H2,1-9H3,(H,31,35);1H2
InChIKeyMSXURCJMVSTHPH-UHFFFAOYSA-N
MW549.82 g/mol
LogP6.38
Rot. Bonds7

About tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide

tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide (PubChem CID 159843128) has the molecular formula C30H51N3O4S and a molecular weight of 549.82 g/mol. Its IUPAC name is tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide.

Molecular Properties

Compound Nametert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide
PubChem CID159843128
Molecular FormulaC30H51N3O4S
Molecular Weight549.82 g/mol
Exact Mass549.36
IUPAC Nametert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide
SMILESCC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(CN3CCC(CCNC(=O)OC(C)(C)C)CC3)c(O)ccc12.[OH-]
InChIInChI=1S/C30H49N3O3S.H2O/c1-28(2,3)18-22-21-10-11-24(34)23(25(21)32-26(22)37-30(7,8)9)19-33-16-13-20(14-17-33)12-15-31-27(35)36-29(4,5)6;/h10-11,20,32,34H,12-19H2,1-9H3,(H,31,35);1H2
InChIKeyMSXURCJMVSTHPH-UHFFFAOYSA-N
XLogP6.38
TPSA107.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.82
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
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CID 144590129
tert-butyl N-[2-[1-(4-bromophenyl)piperidin-4-yl]ethyl]carbamate
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CID 177056107
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3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide?
The IUPAC name of tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide (CID 159843128) is tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide.
What is the SMILES notation for tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide?
The canonical SMILES for tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide is CC(C)(C)Cc1c([SH+]C(C)(C)C)[nH]c2c(CN3CCC(CCNC(=O)OC(C)(C)C)CC3)c(O)ccc12.[OH-].
What is the InChIKey of tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide?
The InChIKey is MSXURCJMVSTHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O3S.H2O/c1-28(2,3)18-22-21-10-11-24(34)23(25(21)32-26(22)37-30(7,8)9)19-33-16-13-20(14-17-33)12-15-31-27(35)36-29(4,5)6;/h10-11,20,32,34H,12-19H2,1-9H3,(H,31,35);1H2.
What are the key properties of tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide?
tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide has a molecular weight of 549.82 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(2,2-dimethylpropyl)-6-hydroxy-7-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]methyl]-1H-indol-2-yl]sulfanium hydroxide is sourced from PubChem (CID 159843128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).