methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate

C22H34N4O4S — CID 22876009

IUPACmethyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN(Cc1ccccc1)C[C@@H]1CCCN1C(=O)CN
InChIInChI=1S/C22H34N4O4S/c1-30-22(29)19(10-12-31-2)24-20(27)16-25(14-17-7-4-3-5-8-17)15-18-9-6-11-26(18)21(28)13-23/h3-5,7-8,18-19H,6,9-16,23H2,1-2H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyWZYNXYYGPAHRAE-OALUTQOASA-N
MW450.61 g/mol
LogP0.85
Rot. Bonds12

About methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 22876009) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID22876009
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Namemethyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN(Cc1ccccc1)C[C@@H]1CCCN1C(=O)CN
InChIInChI=1S/C22H34N4O4S/c1-30-22(29)19(10-12-31-2)24-20(27)16-25(14-17-7-4-3-5-8-17)15-18-9-6-11-26(18)21(28)13-23/h3-5,7-8,18-19H,6,9-16,23H2,1-2H3,(H,24,27)/t18-,19-/m0/s1
InChIKeyWZYNXYYGPAHRAE-OALUTQOASA-N
XLogP0.85
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 67705278
(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
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-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
CID 22875974
methyl (2S)-2-[[2-[[(2S)-1-[(2R)-2-aminopropanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22875985
(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)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate;dihydrochloride
CID 158960091
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
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
methyl 2-[[2-[(2-amino-3-methylpentyl)-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 19031511
methyl 2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 67587392
methyl (2S)-2-[[2-[(2-cyanophenyl)methyl-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22875950

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate (CID 22876009) is methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)CN(Cc1ccccc1)C[C@@H]1CCCN1C(=O)CN.
What is the InChIKey of methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is WZYNXYYGPAHRAE-OALUTQOASA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-30-22(29)19(10-12-31-2)24-20(27)16-25(14-17-7-4-3-5-8-17)15-18-9-6-11-26(18)21(28)13-23/h3-5,7-8,18-19H,6,9-16,23H2,1-2H3,(H,24,27)/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 450.61 g/mol, XLogP of 0.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 22876009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).