[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate

C33H46N6O6S — CID 44546920

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C33H46N6O6S/c1-22(2)30(34)32(41)45-25-13-17-38(18-14-25)31(40)23-8-10-24(11-9-23)36-33-35-16-12-29(37-33)39-19-15-26-27(39)6-4-7-28(26)44-20-5-21-46(3,42)43/h4,6-7,12,15-16,19,22-25,30H,5,8-11,13-14,17-18,20-21,34H2,1-3H3,(H,35,36,37)/t23?,24?,30-/m0/s1
InChIKeyKAGAQWAISISMMA-YFIBMDDPSA-N
MW654.83 g/mol
LogP3.72
Rot. Bonds12

About [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 44546920) has the molecular formula C33H46N6O6S and a molecular weight of 654.83 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID44546920
Molecular FormulaC33H46N6O6S
Molecular Weight654.83 g/mol
Exact Mass654.32
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C33H46N6O6S/c1-22(2)30(34)32(41)45-25-13-17-38(18-14-25)31(40)23-8-10-24(11-9-23)36-33-35-16-12-29(37-33)39-19-15-26-27(39)6-4-7-28(26)44-20-5-21-46(3,42)43/h4,6-7,12,15-16,19,22-25,30H,5,8-11,13-14,17-18,20-21,34H2,1-3H3,(H,35,36,37)/t23?,24?,30-/m0/s1
InChIKeyKAGAQWAISISMMA-YFIBMDDPSA-N
XLogP3.72
TPSA158.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate (CID 44546920) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.
What is the InChIKey of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is KAGAQWAISISMMA-YFIBMDDPSA-N. The full InChI is InChI=1S/C33H46N6O6S/c1-22(2)30(34)32(41)45-25-13-17-38(18-14-25)31(40)23-8-10-24(11-9-23)36-33-35-16-12-29(37-33)39-19-15-26-27(39)6-4-7-28(26)44-20-5-21-46(3,42)43/h4,6-7,12,15-16,19,22-25,30H,5,8-11,13-14,17-18,20-21,34H2,1-3H3,(H,35,36,37)/t23?,24?,30-/m0/s1.
What are the key properties of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 654.83 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 44546920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).