2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid

C20H28N4O5S2 — CID 162427190

IUPAC2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid
SMILESCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NS(=O)(=O)CC(=O)S
InChIInChI=1S/C20H28N4O5S2/c1-12(2)8-17(24-31(28,29)11-18(25)30)20(27)23-16(19(26)21-3)9-13-10-22-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,22,24H,8-9,11H2,1-3H3,(H,21,26)(H,23,27)(H,25,30)
InChIKeyDYFDHDCNGHXKPW-UHFFFAOYSA-N
MW468.60 g/mol
LogP0.73
Rot. Bonds11

About 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid

2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid (PubChem CID 162427190) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid
PubChem CID162427190
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid
SMILESCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NS(=O)(=O)CC(=O)S
InChIInChI=1S/C20H28N4O5S2/c1-12(2)8-17(24-31(28,29)11-18(25)30)20(27)23-16(19(26)21-3)9-13-10-22-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,22,24H,8-9,11H2,1-3H3,(H,21,26)(H,23,27)(H,25,30)
InChIKeyDYFDHDCNGHXKPW-UHFFFAOYSA-N
XLogP0.73
TPSA137.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid with MolForge

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Related Compounds

[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
CID 23277487
(2S)-2-[[5-(1,3-dioxoisoindol-2-yl)-2-sulfanylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 54141469
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71390931
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382079
methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
CID 10647658
2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18222286

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid?
The IUPAC name of 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid (CID 162427190) is 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid.
What is the SMILES notation for 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid?
The canonical SMILES for 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid is CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)NS(=O)(=O)CC(=O)S.
What is the InChIKey of 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid?
The InChIKey is DYFDHDCNGHXKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-12(2)8-17(24-31(28,29)11-18(25)30)20(27)23-16(19(26)21-3)9-13-10-22-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,22,24H,8-9,11H2,1-3H3,(H,21,26)(H,23,27)(H,25,30).
What are the key properties of 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid?
2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid has a molecular weight of 468.60 g/mol, XLogP of 0.73, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid is sourced from PubChem (CID 162427190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).