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Methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate

C22H39N5O6S — CID 170583957

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate
SMILESCCC(C)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C22H39N5O6S/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)/t14?,15-,16-,17-/m0/s1
InChIKeyDEHASQHSEOFDSE-OZCCTXIFSA-N
MW501.65 g/mol
LogP-0.60
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

Methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate (PubChem CID 170583957) has the molecular formula C22H39N5O6S and a molecular weight of 501.65 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 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
PubChem CID170583957
Molecular FormulaC22H39N5O6S
Molecular Weight501.65 g/mol
Exact Mass501.26
IUPAC Namemethyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate
SMILESCCC(C)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)OC
InChIInChI=1S/C22H39N5O6S/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)/t14?,15-,16-,17-/m0/s1
InChIKeyDEHASQHSEOFDSE-OZCCTXIFSA-N
XLogP-0.60
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 5-0.60
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 with MolForge

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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?
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 (CID 170583957) is methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate.
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?
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 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.
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?
The InChIKey is DEHASQHSEOFDSE-OZCCTXIFSA-N. The full InChI is InChI=1S/C22H39N5O6S/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)/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?
Methyl 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-butan-2-ylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetate has a molecular weight of 501.65 g/mol, XLogP of -0.60, 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 is sourced from PubChem (CID 170583957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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