1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C18H32N4O5S — CID 18489653

IUPAC1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)CN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H32N4O5S/c1-4-11(2)15(17(25)22-8-5-6-13(22)18(26)27)21-16(24)12(7-9-28-3)20-14(23)10-19/h11-13,15H,4-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,26,27)
InChIKeyQKSPEFKPRQNTLO-UHFFFAOYSA-N
MW416.54 g/mol
LogP-0.21
Rot. Bonds11

About 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18489653) has the molecular formula C18H32N4O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18489653
Molecular FormulaC18H32N4O5S
Molecular Weight416.54 g/mol
Exact Mass416.21
IUPAC Name1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)CN)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C18H32N4O5S/c1-4-11(2)15(17(25)22-8-5-6-13(22)18(26)27)21-16(24)12(7-9-28-3)20-14(23)10-19/h11-13,15H,4-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,26,27)
InChIKeyQKSPEFKPRQNTLO-UHFFFAOYSA-N
XLogP-0.21
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742096
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18481749
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18489533
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18484941
1-[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18486985
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18492426
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19997375
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 134827301
1-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18497612
1-[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18487755
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18488359

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 18489653) is 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)CN)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QKSPEFKPRQNTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O5S/c1-4-11(2)15(17(25)22-8-5-6-13(22)18(26)27)21-16(24)12(7-9-28-3)20-14(23)10-19/h11-13,15H,4-10,19H2,1-3H3,(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 416.54 g/mol, XLogP of -0.21, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18489653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).