2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

C21H38N4O5S — CID 19999507

IUPAC2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CCSC)C(C)C)C(=O)O
InChIInChI=1S/C21H38N4O5S/c1-6-13(4)17(21(29)30)24-19(27)16(12(2)3)23-18(26)15-8-7-10-25(15)20(28)14(22)9-11-31-5/h12-17H,6-11,22H2,1-5H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyFEXPJKNDHXXNTD-UHFFFAOYSA-N
MW458.63 g/mol
LogP0.81
Rot. Bonds12

About 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 19999507) has the molecular formula C21H38N4O5S and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID19999507
Molecular FormulaC21H38N4O5S
Molecular Weight458.63 g/mol
Exact Mass458.26
IUPAC Name2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CCSC)C(C)C)C(=O)O
InChIInChI=1S/C21H38N4O5S/c1-6-13(4)17(21(29)30)24-19(27)16(12(2)3)23-18(26)15-8-7-10-25(15)20(28)14(22)9-11-31-5/h12-17H,6-11,22H2,1-5H3,(H,23,26)(H,24,27)(H,29,30)
InChIKeyFEXPJKNDHXXNTD-UHFFFAOYSA-N
XLogP0.81
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 145457052
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 19999187
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19999313
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18312128
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 22698505
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18254375
4-amino-5-[2-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698435
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19999277
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 19997408
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 19999448
4-amino-5-[[1-[2-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266317

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 19999507) is 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CCSC)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is FEXPJKNDHXXNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O5S/c1-6-13(4)17(21(29)30)24-19(27)16(12(2)3)23-18(26)15-8-7-10-25(15)20(28)14(22)9-11-31-5/h12-17H,6-11,22H2,1-5H3,(H,23,26)(H,24,27)(H,29,30).
What are the key properties of 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 458.63 g/mol, XLogP of 0.81, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19999507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).