(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

C24H35F3N4O7S — CID 22876075

IUPAC(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CN(CC(=O)N[C@@H](CCSC)C(=O)O)C[C@@H]1CCCN1C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O5S.C2HF3O2/c1-31-19-8-4-3-6-16(19)13-25(14-17-7-5-10-26(17)21(28)12-23)15-20(27)24-18(22(29)30)9-11-32-2;3-2(4,5)1(6)7/h3-4,6,8,17-18H,5,7,9-15,23H2,1-2H3,(H,24,27)(H,29,30);(H,6,7)/t17-,18-;/m0./s1
InChIKeyNGLUYGCXUGJEEZ-APTPAJQOSA-N
MW580.63 g/mol
LogP1.40
Rot. Bonds13

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

(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 22876075) has the molecular formula C24H35F3N4O7S and a molecular weight of 580.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID22876075
Molecular FormulaC24H35F3N4O7S
Molecular Weight580.63 g/mol
Exact Mass580.22
IUPAC Name(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1CN(CC(=O)N[C@@H](CCSC)C(=O)O)C[C@@H]1CCCN1C(=O)CN.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O5S.C2HF3O2/c1-31-19-8-4-3-6-16(19)13-25(14-17-7-5-10-26(17)21(28)12-23)15-20(27)24-18(22(29)30)9-11-32-2;3-2(4,5)1(6)7/h3-4,6,8,17-18H,5,7,9-15,23H2,1-2H3,(H,24,27)(H,29,30);(H,6,7)/t17-,18-;/m0./s1
InChIKeyNGLUYGCXUGJEEZ-APTPAJQOSA-N
XLogP1.40
TPSA162.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 67587202
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876009
propan-2-yl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
CID 159156740
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 67705193
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 67705278
methyl (2S)-3-acetamido-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 67705176
(2S)-2-[[2-[[(2S)-1-[2-(methylamino)acetyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 22876079
methyl (2S)-2-[[2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22875985
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;(2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoic acid
CID 159168395
(2S)-2-[[2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22875936
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
CID 22875974
methyl (2S)-2-[[2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876013

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (CID 22876075) is (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is COc1ccccc1CN(CC(=O)N[C@@H](CCSC)C(=O)O)C[C@@H]1CCCN1C(=O)CN.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NGLUYGCXUGJEEZ-APTPAJQOSA-N. The full InChI is InChI=1S/C22H34N4O5S.C2HF3O2/c1-31-19-8-4-3-6-16(19)13-25(14-17-7-5-10-26(17)21(28)12-23)15-20(27)24-18(22(29)30)9-11-32-2;3-2(4,5)1(6)7/h3-4,6,8,17-18H,5,7,9-15,23H2,1-2H3,(H,24,27)(H,29,30);(H,6,7)/t17-,18-;/m0./s1.
What are the key properties of (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 580.63 g/mol, XLogP of 1.40, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22876075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).