(2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)

C46H68F12N6O10 — CID 155548771

IUPAC(2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCCCCCCN(Cc1ccc(-c2ccc(CN(CCCCCC)C(=O)[C@@H](N)CCCCN)cc2)cc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H64N6O2.4C2HF3O2/c1-3-5-7-13-27-43(37(45)35(41)15-9-11-25-39)29-31-17-21-33(22-18-31)34-23-19-32(20-24-34)30-44(28-14-8-6-4-2)38(46)36(42)16-10-12-26-40;4*3-2(4,5)1(6)7/h17-24,35-36H,3-16,25-30,39-42H2,1-2H3;4*(H,6,7)/t35-,36-;;;;/m0..../s1
InChIKeyJZAFPHQRSBYBOA-PHRONXMNSA-N
MW1093.06 g/mol
LogP8.62
Rot. Bonds25

About (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)

(2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155548771) has the molecular formula C46H68F12N6O10 and a molecular weight of 1093.06 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID155548771
Molecular FormulaC46H68F12N6O10
Molecular Weight1093.06 g/mol
Exact Mass1092.48
IUPAC Name(2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCCCCCCN(Cc1ccc(-c2ccc(CN(CCCCCC)C(=O)[C@@H](N)CCCCN)cc2)cc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C38H64N6O2.4C2HF3O2/c1-3-5-7-13-27-43(37(45)35(41)15-9-11-25-39)29-31-17-21-33(22-18-31)34-23-19-32(20-24-34)30-44(28-14-8-6-4-2)38(46)36(42)16-10-12-26-40;4*3-2(4,5)1(6)7/h17-24,35-36H,3-16,25-30,39-42H2,1-2H3;4*(H,6,7)/t35-,36-;;;;/m0..../s1
InChIKeyJZAFPHQRSBYBOA-PHRONXMNSA-N
XLogP8.62
TPSA293.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.06
LogP ≤ 58.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 155548771) is (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid) is CCCCCCN(Cc1ccc(-c2ccc(CN(CCCCCC)C(=O)[C@@H](N)CCCCN)cc2)cc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is JZAFPHQRSBYBOA-PHRONXMNSA-N. The full InChI is InChI=1S/C38H64N6O2.4C2HF3O2/c1-3-5-7-13-27-43(37(45)35(41)15-9-11-25-39)29-31-17-21-33(22-18-31)34-23-19-32(20-24-34)30-44(28-14-8-6-4-2)38(46)36(42)16-10-12-26-40;4*3-2(4,5)1(6)7/h17-24,35-36H,3-16,25-30,39-42H2,1-2H3;4*(H,6,7)/t35-,36-;;;;/m0..../s1.
What are the key properties of (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid)?
(2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1093.06 g/mol, XLogP of 8.62, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[[4-[4-[[[(2S)-2,6-diaminohexanoyl]-hexylamino]methyl]phenyl]phenyl]methyl]-N-hexylhexanamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155548771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).