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

C32H44F6N4O7 — CID 10122915

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

(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10122915) has the molecular formula C32H44F6N4O7 and a molecular weight of 710.71 g/mol. Its IUPAC name is (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10122915
• Molecular Formula: C32H44F6N4O7
• Molecular Weight: 710.71 g/mol
• Exact Mass: 710.31
• IUPAC Name: (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H42N4O3.2C2HF3O2/c29-17-10-19-30-18-8-3-1-2-4-9-20-31-28(35)26(21-24-13-15-25(33)16-14-24)32-27(34)22-23-11-6-5-7-12-23;2*3-2(4,5)1(6)7/h5-7,11-16,26,30,33H,1-4,8-10,17-22,29H2,(H,31,35)(H,32,34);2*(H,6,7)/t26-;;/m0../s1
• InChIKey: GNKIUZRFXPJQNV-ROPHLPQBSA-N
• XLogP: 4.32
• TPSA: 191.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.71
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 10122915) is (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) is NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GNKIUZRFXPJQNV-ROPHLPQBSA-N. The full InChI is InChI=1S/C28H42N4O3.2C2HF3O2/c29-17-10-19-30-18-8-3-1-2-4-9-20-31-28(35)26(21-24-13-15-25(33)16-14-24)32-27(34)22-23-11-6-5-7-12-23;2*3-2(4,5)1(6)7/h5-7,11-16,26,30,33H,1-4,8-10,17-22,29H2,(H,31,35)(H,32,34);2*(H,6,7)/t26-;;/m0../s1.

What are the key properties of (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 710.71 g/mol, XLogP of 4.32, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10122915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).