(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)

C26H40F6N4O7 — CID 10145998

IUPAC(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H38N4O3.2C2HF3O2/c1-18(27)26-21(17-19-9-11-20(28)12-10-19)22(29)25-16-7-5-3-2-4-6-14-24-15-8-13-23;2*3-2(4,5)1(6)7/h9-12,21,24,28H,2-8,13-17,23H2,1H3,(H,25,29)(H,26,27);2*(H,6,7)/t21-;;/m0../s1
InChIKeyIPCPXKUEHNQWLK-FGJQBABTSA-N
MW634.62 g/mol
LogP3.10
Rot. Bonds16

About (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10145998) has the molecular formula C26H40F6N4O7 and a molecular weight of 634.62 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID10145998
Molecular FormulaC26H40F6N4O7
Molecular Weight634.62 g/mol
Exact Mass634.28
IUPAC Name(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H38N4O3.2C2HF3O2/c1-18(27)26-21(17-19-9-11-20(28)12-10-19)22(29)25-16-7-5-3-2-4-6-14-24-15-8-13-23;2*3-2(4,5)1(6)7/h9-12,21,24,28H,2-8,13-17,23H2,1H3,(H,25,29)(H,26,27);2*(H,6,7)/t21-;;/m0../s1
InChIKeyIPCPXKUEHNQWLK-FGJQBABTSA-N
XLogP3.10
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.62
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
CID 10145999
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 10168992
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11787731
N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11204995
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
N-[1-[3-[4-[3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propylamino]butylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]decanamide;2,2,2-trifluoroacetic acid
CID 22210486
(2S)-2-acetamido-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(ethylamino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 134825829
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 10145998) is (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IPCPXKUEHNQWLK-FGJQBABTSA-N. The full InChI is InChI=1S/C22H38N4O3.2C2HF3O2/c1-18(27)26-21(17-19-9-11-20(28)12-10-19)22(29)25-16-7-5-3-2-4-6-14-24-15-8-13-23;2*3-2(4,5)1(6)7/h9-12,21,24,28H,2-8,13-17,23H2,1H3,(H,25,29)(H,26,27);2*(H,6,7)/t21-;;/m0../s1.
What are the key properties of (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 634.62 g/mol, XLogP of 3.10, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10145998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).