[1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

C35H59N4O2+ — CID 102394130

IUPAC[1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C
InChIInChI=1S/C35H58N4O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-34(40)32-24-21-26-38(32)35(41)33(39(2,3)4)27-29-28-37-31-23-19-18-22-30(29)31/h18-19,22-23,28,32-33,37H,5-17,20-21,24-27H2,1-4H3/p+1/t32-,33?/m0/s1
InChIKeyFJCYPJDFPODWFJ-JEFWXSHNSA-O
MW567.88 g/mol
LogP7.37
Rot. Bonds20

About [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

[1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (PubChem CID 102394130) has the molecular formula C35H59N4O2+ and a molecular weight of 567.88 g/mol. Its IUPAC name is [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
PubChem CID102394130
Molecular FormulaC35H59N4O2+
Molecular Weight567.88 g/mol
Exact Mass567.46
IUPAC Name[1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C
InChIInChI=1S/C35H58N4O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-34(40)32-24-21-26-38(32)35(41)33(39(2,3)4)27-29-28-37-31-23-19-18-22-30(29)31/h18-19,22-23,28,32-33,37H,5-17,20-21,24-27H2,1-4H3/p+1/t32-,33?/m0/s1
InChIKeyFJCYPJDFPODWFJ-JEFWXSHNSA-O
XLogP7.37
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.88
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-N-tetradecylpyrrolidine-2-carboxamide
CID 25198840
[1-(dodecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 101453989
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
(2R)-1-(cyclohexanecarbonyl)-N-[2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 94139500
[(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-[[1-[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18239612
tert-butyl (2R)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769023
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 19947781
(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 101106728
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
CID 175994243
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 19947771
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297154

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The IUPAC name of [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium (CID 102394130) is [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium.
What is the SMILES notation for [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The canonical SMILES for [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)C.
What is the InChIKey of [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
The InChIKey is FJCYPJDFPODWFJ-JEFWXSHNSA-O. The full InChI is InChI=1S/C35H58N4O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36-34(40)32-24-21-26-38(32)35(41)33(39(2,3)4)27-29-28-37-31-23-19-18-22-30(29)31/h18-19,22-23,28,32-33,37H,5-17,20-21,24-27H2,1-4H3/p+1/t32-,33?/m0/s1.
What are the key properties of [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium?
[1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium has a molecular weight of 567.88 g/mol, XLogP of 7.37, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-(hexadecylcarbamoyl)pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium is sourced from PubChem (CID 102394130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).