methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen

C22H47N5O6S — CID 170583956

IUPACmethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
SMILESCCC(C)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)OC.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H39N5O6S.4H2/c1-6-14(2)27-10-7-8-17(27)22(32)26-16(9-11-34-5)21(31)25-15(3)20(30)24-12-18(28)23-13-19(29)33-4;;;;/h14-17H,6-13H2,1-5H3,(H,23,28)(H,24,30)(H,25,31)(H,26,32);4*1H/t14?,15-,16-,17-;;;;/m0..../s1
InChIKeyJOIZPFTYBGHUCU-FYJXNYNISA-N
MW509.71 g/mol
LogP0.38
Rot. Bonds14

About methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen

methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen (PubChem CID 170583956) has the molecular formula C22H47N5O6S and a molecular weight of 509.71 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
PubChem CID170583956
Molecular FormulaC22H47N5O6S
Molecular Weight509.71 g/mol
Exact Mass509.32
IUPAC Namemethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
SMILESCCC(C)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)OC.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C22H39N5O6S.4H2/c1-6-14(2)27-10-7-8-17(27)22(32)26-16(9-11-34-5)21(31)25-15(3)20(30)24-12-18(28)23-13-19(29)33-4;;;;/h14-17H,6-13H2,1-5H3,(H,23,28)(H,24,30)(H,25,31)(H,26,32);4*1H/t14?,15-,16-,17-;;;;/m0..../s1
InChIKeyJOIZPFTYBGHUCU-FYJXNYNISA-N
XLogP0.38
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.71
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen with MolForge

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Related Compounds

methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate
CID 170583957
methyl 2-[[2-[[(2S)-2-[[(2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen
CID 171838361
methyl 2-[[2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-oxopropyl]amino]acetyl]amino]acetate
CID 176932358
ethane;methyl 2-[[2-[[2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetyl]amino]acetyl]amino]acetate
CID 166117812
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 155552664
N-[2-[[1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-methylsulfanyl-2-[[2-(propanoylamino)acetyl]amino]butanamide
CID 176574746
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18297242
(4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 46935675
2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22386379
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18500755
(4R)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[2-[2-[(2S)-2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]ethylamino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 121419456
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18260311

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
The IUPAC name of methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen (CID 170583956) is methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen.
What is the SMILES notation for methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
The canonical SMILES for methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen is CCC(C)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)OC.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
The InChIKey is JOIZPFTYBGHUCU-FYJXNYNISA-N. The full InChI is InChI=1S/C22H39N5O6S.4H2/c1-6-14(2)27-10-7-8-17(27)22(32)26-16(9-11-34-5)21(31)25-15(3)20(30)24-12-18(28)23-13-19(29)33-4;;;;/h14-17H,6-13H2,1-5H3,(H,23,28)(H,24,30)(H,25,31)(H,26,32);4*1H/t14?,15-,16-,17-;;;;/m0..../s1.
What are the key properties of methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen?
methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen has a molecular weight of 509.71 g/mol, XLogP of 0.38, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate;molecular hydrogen is sourced from PubChem (CID 170583956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).