5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C27H30F6N4O5 — CID 175710928

IUPAC5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(NC[C@@H](N)CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O.2C2HF3O2/c1-15-10-11-19(26-14-18(25)13-24)12-22(15)23(28)27-16(2)20-9-5-7-17-6-3-4-8-21(17)20;2*3-2(4,5)1(6)7/h3-12,16,18,26H,13-14,24-25H2,1-2H3,(H,27,28);2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyPEBJUWHETITPFT-UFUZANHXSA-N
MW604.55 g/mol
LogP4.60
Rot. Bonds7

About 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)

5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175710928) has the molecular formula C27H30F6N4O5 and a molecular weight of 604.55 g/mol. Its IUPAC name is 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175710928
Molecular FormulaC27H30F6N4O5
Molecular Weight604.55 g/mol
Exact Mass604.21
IUPAC Name5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(NC[C@@H](N)CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O.2C2HF3O2/c1-15-10-11-19(26-14-18(25)13-24)12-22(15)23(28)27-16(2)20-9-5-7-17-6-3-4-8-21(17)20;2*3-2(4,5)1(6)7/h3-12,16,18,26H,13-14,24-25H2,1-2H3,(H,27,28);2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyPEBJUWHETITPFT-UFUZANHXSA-N
XLogP4.60
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 54.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-amino-2-methylpropyl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175710888
5-[[(2S)-2,3-diaminopropanoyl]amino]-2-methyl-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 163231879
5-[[(2R)-2,3-diaminopropanoyl]amino]-2-(methylamino)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;2,2,2-trifluoroacetic acid
CID 175710903
N-[4-methyl-3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175710913
5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231513
5-[[(2S)-2-amino-3-(methanesulfonamido)propanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231684
5-(4-aminobutanoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231625
5-(benzylcarbamoylamino)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231845
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-phenylbenzamide
CID 165115788
5-[[(2S)-2-(dimethylamino)-3-hydroxypropanoyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231801
5-[(2-aminoacetyl)amino]-2-fluoro-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231705
5-[(5-amino-4-methylthiophen-2-yl)amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231572

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 175710928) is 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(NC[C@@H](N)CN)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PEBJUWHETITPFT-UFUZANHXSA-N. The full InChI is InChI=1S/C23H28N4O.2C2HF3O2/c1-15-10-11-19(26-14-18(25)13-24)12-22(15)23(28)27-16(2)20-9-5-7-17-6-3-4-8-21(17)20;2*3-2(4,5)1(6)7/h3-12,16,18,26H,13-14,24-25H2,1-2H3,(H,27,28);2*(H,6,7)/t16-,18+;;/m1../s1.
What are the key properties of 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 604.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2,3-diaminopropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175710928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).