(2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

C27H37F3N4O5S — CID 22876061

IUPAC(2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1CCN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O3S.C2HF3O2/c1-33-15-11-23(25(31)32)27-24(30)18-28(17-21-9-5-13-29(21)14-12-26)16-20-8-4-7-19-6-2-3-10-22(19)20;3-2(4,5)1(6)7/h2-4,6-8,10,21,23H,5,9,11-18,26H2,1H3,(H,27,30)(H,31,32);(H,6,7)/t21-,23-;/m0./s1
InChIKeyADHPKHICHBISAE-IUQUCOCYSA-N
MW586.68 g/mol
LogP3.02
Rot. Bonds13

About (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22876061) has the molecular formula C27H37F3N4O5S and a molecular weight of 586.68 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22876061
Molecular FormulaC27H37F3N4O5S
Molecular Weight586.68 g/mol
Exact Mass586.24
IUPAC Name(2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1CCN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H36N4O3S.C2HF3O2/c1-33-15-11-23(25(31)32)27-24(30)18-28(17-21-9-5-13-29(21)14-12-26)16-20-8-4-7-19-6-2-3-10-22(19)20;3-2(4,5)1(6)7/h2-4,6-8,10,21,23H,5,9,11-18,26H2,1H3,(H,27,30)(H,31,32);(H,6,7)/t21-,23-;/m0./s1
InChIKeyADHPKHICHBISAE-IUQUCOCYSA-N
XLogP3.02
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (CID 22876061) is (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is CSCC[C@H](NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1CCN)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ADHPKHICHBISAE-IUQUCOCYSA-N. The full InChI is InChI=1S/C25H36N4O3S.C2HF3O2/c1-33-15-11-23(25(31)32)27-24(30)18-28(17-21-9-5-13-29(21)14-12-26)16-20-8-4-7-19-6-2-3-10-22(19)20;3-2(4,5)1(6)7/h2-4,6-8,10,21,23H,5,9,11-18,26H2,1H3,(H,27,30)(H,31,32);(H,6,7)/t21-,23-;/m0./s1.
What are the key properties of (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 586.68 g/mol, XLogP of 3.02, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-1-(2-aminoethyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22876061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).