[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

C25H29N4O4+ — CID 11812385

IUPAC[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c2c(O)cccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H28N4O4/c1-29(2,3)21(12-16-14-27-23-18(16)8-6-10-22(23)30)24(31)28-20(25(32)33)11-15-13-26-19-9-5-4-7-17(15)19/h4-10,13-14,20-21,26-27H,11-12H2,1-3H3,(H2-,28,30,31,32,33)/p+1/t20-,21-/m0/s1
InChIKeyKOHUEEUANZYMSP-SFTDATJTSA-O
MW449.53 g/mol
LogP2.78
Rot. Bonds8

About [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (PubChem CID 11812385) has the molecular formula C25H29N4O4+ and a molecular weight of 449.53 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
PubChem CID11812385
Molecular FormulaC25H29N4O4+
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESC[N+](C)(C)[C@@H](Cc1c[nH]c2c(O)cccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C25H28N4O4/c1-29(2,3)21(12-16-14-27-23-18(16)8-6-10-22(23)30)24(31)28-20(25(32)33)11-15-13-26-19-9-5-4-7-17(15)19/h4-10,13-14,20-21,26-27H,11-12H2,1-3H3,(H2-,28,30,31,32,33)/p+1/t20-,21-/m0/s1
InChIKeyKOHUEEUANZYMSP-SFTDATJTSA-O
XLogP2.78
TPSA118.21 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-trimethylazanium iodide
CID 25198995
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232551

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (CID 11812385) is [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is C[N+](C)(C)[C@@H](Cc1c[nH]c2c(O)cccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The InChIKey is KOHUEEUANZYMSP-SFTDATJTSA-O. The full InChI is InChI=1S/C25H28N4O4/c1-29(2,3)21(12-16-14-27-23-18(16)8-6-10-22(23)30)24(31)28-20(25(32)33)11-15-13-26-19-9-5-4-7-17(15)19/h4-10,13-14,20-21,26-27H,11-12H2,1-3H3,(H2-,28,30,31,32,33)/p+1/t20-,21-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium has a molecular weight of 449.53 g/mol, XLogP of 2.78, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(7-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is sourced from PubChem (CID 11812385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).