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

C34H48N6O6S — CID 44547077

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

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate (PubChem CID 44547077) has the molecular formula C34H48N6O6S and a molecular weight of 668.86 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate.

Molecular Properties

• Compound Name: [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate
• PubChem CID: 44547077
• Molecular Formula: C34H48N6O6S
• Molecular Weight: 668.86 g/mol
• Exact Mass: 668.34
• IUPAC Name: [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate
• SMILES: CC[C@H](C)[C@@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
• InChI: InChI=1S/C34H48N6O6S/c1-4-23(2)31(35)33(42)46-26-14-18-39(19-15-26)32(41)24-9-11-25(12-10-24)37-34-36-17-13-30(38-34)40-20-16-27-28(40)7-5-8-29(27)45-21-6-22-47(3,43)44/h5,7-8,13,16-17,20,23-26,31H,4,6,9-12,14-15,18-19,21-22,35H2,1-3H3,(H,36,37,38)/t23-,24?,25?,31+/m0/s1
• InChIKey: SGUNVYVQGMFZJQ-MJYCTDDFSA-N
• XLogP: 4.11
• TPSA: 158.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.86
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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] (2R,3S)-2-amino-3-methylpentanoate?

The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate (CID 44547077) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate.

What is the SMILES notation for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate?

The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate is CC[C@H](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] (2R,3S)-2-amino-3-methylpentanoate?

The InChIKey is SGUNVYVQGMFZJQ-MJYCTDDFSA-N. The full InChI is InChI=1S/C34H48N6O6S/c1-4-23(2)31(35)33(42)46-26-14-18-39(19-15-26)32(41)24-9-11-25(12-10-24)37-34-36-17-13-30(38-34)40-20-16-27-28(40)7-5-8-29(27)45-21-6-22-47(3,43)44/h5,7-8,13,16-17,20,23-26,31H,4,6,9-12,14-15,18-19,21-22,35H2,1-3H3,(H,36,37,38)/t23-,24?,25?,31+/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] (2R,3S)-2-amino-3-methylpentanoate?

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R,3S)-2-amino-3-methylpentanoate has a molecular weight of 668.86 g/mol, XLogP of 4.11, 13 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] (2R,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 44547077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).