N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)

C31H48F6N4O7 — CID 10168992

About N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10168992) has the molecular formula C31H48F6N4O7 and a molecular weight of 702.73 g/mol. Its IUPAC name is N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10168992
• Molecular Formula: C31H48F6N4O7
• Molecular Weight: 702.73 g/mol
• Exact Mass: 702.34
• IUPAC Name: N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H46N4O3.2C2HF3O2/c28-17-10-19-29-18-8-3-1-2-4-9-20-30-27(34)25(21-22-13-15-24(32)16-14-22)31-26(33)23-11-6-5-7-12-23;2*3-2(4,5)1(6)7/h13-16,23,25,29,32H,1-12,17-21,28H2,(H,30,34)(H,31,33);2*(H,6,7)/t25-;;/m0../s1
• InChIKey: QLXFGLUTWHMFCY-WLOLSGMKSA-N
• XLogP: 4.66
• TPSA: 191.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.73
LogP ≤ 5	4.66
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 N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 10168992) is N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid) is NCCCNCCCCCCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QLXFGLUTWHMFCY-WLOLSGMKSA-N. The full InChI is InChI=1S/C27H46N4O3.2C2HF3O2/c28-17-10-19-29-18-8-3-1-2-4-9-20-30-27(34)25(21-22-13-15-24(32)16-14-22)31-26(33)23-11-6-5-7-12-23;2*3-2(4,5)1(6)7/h13-16,23,25,29,32H,1-12,17-21,28H2,(H,30,34)(H,31,33);2*(H,6,7)/t25-;;/m0../s1.

What are the key properties of N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 702.73 g/mol, XLogP of 4.66, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10168992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).