methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate

C28H42N2O6S — CID 161215718

IUPACmethyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(C)=O)Cc1ccccc1
InChIInChI=1S/C28H42N2O6S/c1-19(2)15-24(30-28(35)22(12-14-37-5)16-20(3)31)25(32)18-23(17-21-9-7-6-8-10-21)27(34)29-13-11-26(33)36-4/h6-10,19,22-24H,11-18H2,1-5H3,(H,29,34)(H,30,35)/t22-,23-,24+/m1/s1
InChIKeyUWVJTYFNVDITJB-SMIHKQSGSA-N
MW534.72 g/mol
LogP3.36
Rot. Bonds18

About methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate

methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate (PubChem CID 161215718) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
PubChem CID161215718
Molecular FormulaC28H42N2O6S
Molecular Weight534.72 g/mol
Exact Mass534.28
IUPAC Namemethyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(C)=O)Cc1ccccc1
InChIInChI=1S/C28H42N2O6S/c1-19(2)15-24(30-28(35)22(12-14-37-5)16-20(3)31)25(32)18-23(17-21-9-7-6-8-10-21)27(34)29-13-11-26(33)36-4/h6-10,19,22-24H,11-18H2,1-5H3,(H,29,34)(H,30,35)/t22-,23-,24+/m1/s1
InChIKeyUWVJTYFNVDITJB-SMIHKQSGSA-N
XLogP3.36
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate with MolForge

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Related Compounds

2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxo-N-(3-oxobutyl)octanamide
CID 159672009
N-(5-amino-6-oxoheptyl)-2-benzyl-7-methyl-5-[[2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanamide
CID 159672010
2-methylpropyl N-[1-[[4-methyl-1-[[1-[(4-methyl-3-oxopentyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 123584607
N-(5-methyl-2-oxohexan-3-yl)-2-(2-methylsulfanylethyl)-4-oxopentanamide
CID 158769923
lithium;(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoic acid;3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-4-(2-methylpropoxy)-2-(2-methylsulfanylethyl)-4-oxobutanoyl]amino]-4-oxooctanoyl]amino]propanoic acid;tert-butyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;1-hydroxypyrrolidine-2,5-dione;methyl 3-[[(2R,5S)-5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoyl]amino]propanoate;methyl 3-aminopropanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl (3S)-3-[[(4S,7R)-7-benzyl-8-[(3-methoxy-3-oxopropyl)amino]-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-5-methylsulfanylpentanoate;2-methylpropyl carbonochloridate;2,2,2-trifluoroacetic acid;hydroxide;hydrate;hydrochloride
CID 161057979
(2R)-N-[(4S,7R)-2-methyl-7-[(4-methylphenyl)methyl]-5,8-dioxononan-4-yl]-2-(2-methylpropyl)-4-oxopentanamide
CID 157492090
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-(propan-2-ylcarbamoylamino)butanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 10577155
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
CID 159068150
3-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropyl]amino]propanoic acid
CID 123881740
(2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
CID 157392280
(2S,5S)-5-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(2R,4S,5S)-5-[[(2S,5S)-5-[[(2R)-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-(carboxymethyl)-7-methyl-4-oxooctanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]-2-methyl-4-oxo-6-phenylhexanoyl]amino]-4-oxoheptane-1,2,7-tricarboxylic acid
CID 159922996

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate (CID 161215718) is methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)CC(C)=O)Cc1ccccc1.
What is the InChIKey of methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate?
The InChIKey is UWVJTYFNVDITJB-SMIHKQSGSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-19(2)15-24(30-28(35)22(12-14-37-5)16-20(3)31)25(32)18-23(17-21-9-7-6-8-10-21)27(34)29-13-11-26(33)36-4/h6-10,19,22-24H,11-18H2,1-5H3,(H,29,34)(H,30,35)/t22-,23-,24+/m1/s1.
What are the key properties of methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate?
methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate has a molecular weight of 534.72 g/mol, XLogP of 3.36, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]propanoate is sourced from PubChem (CID 161215718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).