methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate

C31H38N4O4S — CID 22875974

IUPACmethyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C31H38N4O4S/c1-39-31(38)28(14-17-40-2)33-29(36)22-34(20-25-11-5-10-24-9-3-4-13-27(24)25)21-26-12-7-16-35(26)30(37)18-23-8-6-15-32-19-23/h3-6,8-11,13,15,19,26,28H,7,12,14,16-18,20-22H2,1-2H3,(H,33,36)/t26-,28-/m0/s1
InChIKeyNKHUVKYFYROPGF-XCZPVHLTSA-N
MW562.74 g/mol
LogP3.68
Rot. Bonds13

About methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate (PubChem CID 22875974) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
PubChem CID22875974
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C31H38N4O4S/c1-39-31(38)28(14-17-40-2)33-29(36)22-34(20-25-11-5-10-24-9-3-4-13-27(24)25)21-26-12-7-16-35(26)30(37)18-23-8-6-15-32-19-23/h3-6,8-11,13,15,19,26,28H,7,12,14,16-18,20-22H2,1-2H3,(H,33,36)/t26-,28-/m0/s1
InChIKeyNKHUVKYFYROPGF-XCZPVHLTSA-N
XLogP3.68
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate with MolForge

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Related Compounds

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)-2-[[2-[[(2S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 57254512
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
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)-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)-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)-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
propan-2-yl 4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-[2-(pyridin-4-ylamino)acetyl]pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;hydrochloride
CID 67612215
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876009
(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-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 67705278
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate?
The IUPAC name of 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) is methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)CN(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)Cc1cccnc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate?
The InChIKey is NKHUVKYFYROPGF-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-39-31(38)28(14-17-40-2)33-29(36)22-34(20-25-11-5-10-24-9-3-4-13-27(24)25)21-26-12-7-16-35(26)30(37)18-23-8-6-15-32-19-23/h3-6,8-11,13,15,19,26,28H,7,12,14,16-18,20-22H2,1-2H3,(H,33,36)/t26-,28-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate has a molecular weight of 562.74 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 22875974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).