2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

C24H33N5O7S — CID 18237683

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H33N5O7S/c1-13(25)21(32)27-17(9-10-37-2)22(33)29-19(11-14-12-26-16-6-4-3-5-15(14)16)23(34)28-18(24(35)36)7-8-20(30)31/h3-6,12-13,17-19,26H,7-11,25H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)
InChIKeyHVHITSGNNOZPCG-UHFFFAOYSA-N
MW535.62 g/mol
LogP0.21
Rot. Bonds15

About 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18237683) has the molecular formula C24H33N5O7S and a molecular weight of 535.62 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
PubChem CID18237683
Molecular FormulaC24H33N5O7S
Molecular Weight535.62 g/mol
Exact Mass535.21
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
SMILESCSCCC(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C24H33N5O7S/c1-13(25)21(32)27-17(9-10-37-2)22(33)29-19(11-14-12-26-16-6-4-3-5-15(14)16)23(34)28-18(24(35)36)7-8-20(30)31/h3-6,12-13,17-19,26H,7-11,25H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36)
InChIKeyHVHITSGNNOZPCG-UHFFFAOYSA-N
XLogP0.21
TPSA203.71 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 50.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic 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

2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237690
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22699619
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18747444
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18312582
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18238084
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455528
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 19944289
4-[(2-aminoacetyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18487081
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18491546
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18491679
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18236888
(4S)-4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 11951261

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid (CID 18237683) is 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is CSCCC(NC(=O)C(C)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
The InChIKey is HVHITSGNNOZPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O7S/c1-13(25)21(32)27-17(9-10-37-2)22(33)29-19(11-14-12-26-16-6-4-3-5-15(14)16)23(34)28-18(24(35)36)7-8-20(30)31/h3-6,12-13,17-19,26H,7-11,25H2,1-2H3,(H,27,32)(H,28,34)(H,29,33)(H,30,31)(H,35,36).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 535.62 g/mol, XLogP of 0.21, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18237683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).