2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate

C28H33N5O4 — CID 23277487

IUPAC2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C28H33N5O4/c1-16(2)11-25(28(36)37)33-27(35)24(13-18-15-31-23-10-6-4-8-20(18)23)32-26(34)21(29)12-17-14-30-22-9-5-3-7-19(17)22/h3-10,14-16,21,24-25,30-31H,11-13,29H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyFBHHJGOJWXHGDO-UHFFFAOYSA-N
MW503.60 g/mol
LogP0.81
Rot. Bonds11

About 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate

2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate (PubChem CID 23277487) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
PubChem CID23277487
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]
InChIInChI=1S/C28H33N5O4/c1-16(2)11-25(28(36)37)33-27(35)24(13-18-15-31-23-10-6-4-8-20(18)23)32-26(34)21(29)12-17-14-30-22-9-5-3-7-19(17)22/h3-10,14-16,21,24-25,30-31H,11-13,29H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyFBHHJGOJWXHGDO-UHFFFAOYSA-N
XLogP0.81
TPSA157.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
(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
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(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
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18298689
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
The IUPAC name of 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate (CID 23277487) is 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate is CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
The InChIKey is FBHHJGOJWXHGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-16(2)11-25(28(36)37)33-27(35)24(13-18-15-31-23-10-6-4-8-20(18)23)32-26(34)21(29)12-17-14-30-22-9-5-3-7-19(17)22/h3-10,14-16,21,24-25,30-31H,11-13,29H2,1-2H3,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate?
2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate has a molecular weight of 503.60 g/mol, XLogP of 0.81, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-azaniumyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 23277487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).