2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid

C24H38N6O4 — CID 144869378

IUPAC2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid
SMILESCC(C)(CC(C)(C)C(N)C(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CN)CN
InChIInChI=1S/C24H38N6O4/c1-23(2,19(27)21(32)33)13-24(3,4)22(34)30-18(20(31)29-15(10-25)11-26)9-14-12-28-17-8-6-5-7-16(14)17/h5-8,12,15,18-19,28H,9-11,13,25-27H2,1-4H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyTXWLYFXYRZWVFC-UHFFFAOYSA-N
MW474.61 g/mol
LogP0.45
Rot. Bonds12

About 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid

2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid (PubChem CID 144869378) has the molecular formula C24H38N6O4 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid
PubChem CID144869378
Molecular FormulaC24H38N6O4
Molecular Weight474.61 g/mol
Exact Mass474.30
IUPAC Name2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid
SMILESCC(C)(CC(C)(C)C(N)C(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CN)CN
InChIInChI=1S/C24H38N6O4/c1-23(2,19(27)21(32)33)13-24(3,4)22(34)30-18(20(31)29-15(10-25)11-26)9-14-12-28-17-8-6-5-7-16(14)17/h5-8,12,15,18-19,28H,9-11,13,25-27H2,1-4H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyTXWLYFXYRZWVFC-UHFFFAOYSA-N
XLogP0.45
TPSA189.35 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 50.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid with MolForge

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Related Compounds

2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-4,4-dimethylpentan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 126566186
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232551
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(1R)-2-(1H-indol-3-yl)-1-[(2-phenylacetyl)amino]ethyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 11103730
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18218555
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 18743440
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18239684
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239425
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18234117
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238886
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 175757364

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid?
The IUPAC name of 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid (CID 144869378) is 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid.
What is the SMILES notation for 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid?
The canonical SMILES for 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid is CC(C)(CC(C)(C)C(N)C(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CN)CN.
What is the InChIKey of 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid?
The InChIKey is TXWLYFXYRZWVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O4/c1-23(2,19(27)21(32)33)13-24(3,4)22(34)30-18(20(31)29-15(10-25)11-26)9-14-12-28-17-8-6-5-7-16(14)17/h5-8,12,15,18-19,28H,9-11,13,25-27H2,1-4H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid?
2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid has a molecular weight of 474.61 g/mol, XLogP of 0.45, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[1-(1,3-diaminopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3,3,5,5-tetramethyl-6-oxohexanoic acid is sourced from PubChem (CID 144869378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).