methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate

C30H39FN10O2 — CID 171061551

IUPACmethyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)Nc1nc(NCCc2nc3ccccc3[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C30H39FN10O2/c1-43-27(42)25(8-4-5-14-32)36-29-37-28(33-15-13-26-34-23-6-2-3-7-24(23)35-26)38-30(39-29)41-18-16-40(17-19-41)20-21-9-11-22(31)12-10-21/h2-3,6-7,9-12,25H,4-5,8,13-20,32H2,1H3,(H,34,35)(H2,33,36,37,38,39)/t25-/m0/s1
InChIKeyGOVJOANBZSRORF-VWLOTQADSA-N
MW590.71 g/mol
LogP2.95
Rot. Bonds14

About methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate

methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate (PubChem CID 171061551) has the molecular formula C30H39FN10O2 and a molecular weight of 590.71 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate
PubChem CID171061551
Molecular FormulaC30H39FN10O2
Molecular Weight590.71 g/mol
Exact Mass590.32
IUPAC Namemethyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)Nc1nc(NCCc2nc3ccccc3[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C30H39FN10O2/c1-43-27(42)25(8-4-5-14-32)36-29-37-28(33-15-13-26-34-23-6-2-3-7-24(23)35-26)38-30(39-29)41-18-16-40(17-19-41)20-21-9-11-22(31)12-10-21/h2-3,6-7,9-12,25H,4-5,8,13-20,32H2,1H3,(H,34,35)(H2,33,36,37,38,39)/t25-/m0/s1
InChIKeyGOVJOANBZSRORF-VWLOTQADSA-N
XLogP2.95
TPSA150.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate with MolForge

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Related Compounds

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methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
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methyl 6-(1H-benzimidazol-2-yl)hexanoate
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(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
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N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
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2-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
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4-(4-acetyl-2-fluorophenyl)-N-[3-(1H-benzimidazol-2-yl)propyl]piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate (CID 171061551) is methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate is COC(=O)[C@H](CCCCN)Nc1nc(NCCc2nc3ccccc3[nH]2)nc(N2CCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate?
The InChIKey is GOVJOANBZSRORF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H39FN10O2/c1-43-27(42)25(8-4-5-14-32)36-29-37-28(33-15-13-26-34-23-6-2-3-7-24(23)35-26)38-30(39-29)41-18-16-40(17-19-41)20-21-9-11-22(31)12-10-21/h2-3,6-7,9-12,25H,4-5,8,13-20,32H2,1H3,(H,34,35)(H2,33,36,37,38,39)/t25-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate?
methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate has a molecular weight of 590.71 g/mol, XLogP of 2.95, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[4-[2-(1H-benzimidazol-2-yl)ethylamino]-6-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]hexanoate is sourced from PubChem (CID 171061551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).