1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C26H37N5O5S — CID 19947220

IUPAC1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C
InChIInChI=1S/C26H37N5O5S/c1-15(2)22(25(34)31-11-6-9-21(31)26(35)36)30-24(33)20(10-12-37-3)29-23(32)18(27)13-16-14-28-19-8-5-4-7-17(16)19/h4-5,7-8,14-15,18,20-22,28H,6,9-13,27H2,1-3H3,(H,29,32)(H,30,33)(H,35,36)
InChIKeyHBWRZVWFEBIVCR-UHFFFAOYSA-N
MW531.68 g/mol
LogP1.49
Rot. Bonds12

About 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19947220) has the molecular formula C26H37N5O5S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID19947220
Molecular FormulaC26H37N5O5S
Molecular Weight531.68 g/mol
Exact Mass531.25
IUPAC Name1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C
InChIInChI=1S/C26H37N5O5S/c1-15(2)22(25(34)31-11-6-9-21(31)26(35)36)30-24(33)20(10-12-37-3)29-23(32)18(27)13-16-14-28-19-8-5-4-7-17(16)19/h4-5,7-8,14-15,18,20-22,28H,6,9-13,27H2,1-3H3,(H,29,32)(H,30,33)(H,35,36)
InChIKeyHBWRZVWFEBIVCR-UHFFFAOYSA-N
XLogP1.49
TPSA157.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51353543
1-[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 19944837
1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18259627
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 145457087
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19944378
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 19946369
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 22659112
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 19943440
1-[5-amino-2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 19944578
1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18491688
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 19949795
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 19943320

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 19947220) is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C.
What is the InChIKey of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HBWRZVWFEBIVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5S/c1-15(2)22(25(34)31-11-6-9-21(31)26(35)36)30-24(33)20(10-12-37-3)29-23(32)18(27)13-16-14-28-19-8-5-4-7-17(16)19/h4-5,7-8,14-15,18,20-22,28H,6,9-13,27H2,1-3H3,(H,29,32)(H,30,33)(H,35,36).
What are the key properties of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 531.68 g/mol, XLogP of 1.49, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19947220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).