(2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C38H59N5O6 — CID 25069094

IUPAC(2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@H]1NC(=O)[C@@H](CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIInChI=1S/C38H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-34(44)39-25-18-17-21-31-36(46)43-32(37(47)42-31)23-24-35(45)41-33(38(48)49)26-28-27-40-30-20-16-15-19-29(28)30/h15-16,19-20,27,31-33,40H,2-14,17-18,21-26H2,1H3,(H,39,44)(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-,32-,33+/m1/s1
InChIKeyXYMOLNNFNPSMTR-SLGZMBILSA-N
MW681.92 g/mol
LogP5.81
Rot. Bonds26

About (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 25069094) has the molecular formula C38H59N5O6 and a molecular weight of 681.92 g/mol. Its IUPAC name is (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID25069094
Molecular FormulaC38H59N5O6
Molecular Weight681.92 g/mol
Exact Mass681.45
IUPAC Name(2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCCCC[C@H]1NC(=O)[C@@H](CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIInChI=1S/C38H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-34(44)39-25-18-17-21-31-36(46)43-32(37(47)42-31)23-24-35(45)41-33(38(48)49)26-28-27-40-30-20-16-15-19-29(28)30/h15-16,19-20,27,31-33,40H,2-14,17-18,21-26H2,1H3,(H,39,44)(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-,32-,33+/m1/s1
InChIKeyXYMOLNNFNPSMTR-SLGZMBILSA-N
XLogP5.81
TPSA169.49 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
sodium;2-(dodecanoylamino)-3-(1H-indol-3-yl)propanoic acid;hydride
CID 174967996
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
CID 175251451
(2S)-3-(1H-indol-3-yl)-2-[[(Z)-pentadec-9-enoyl]amino]propanoic acid
CID 171117057
(2S)-2-[[(Z)-icos-11-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 171117064
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-(1H-indol-3-yl)-2-(octadeca-9,12-dienoylamino)propanoic acid
CID 54399451
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-2-[3-[decyl(dimethyl)silyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 22824833
2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide
CID 175039590

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 25069094) is (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]1NC(=O)[C@@H](CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O.
What is the InChIKey of (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XYMOLNNFNPSMTR-SLGZMBILSA-N. The full InChI is InChI=1S/C38H59N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-34(44)39-25-18-17-21-31-36(46)43-32(37(47)42-31)23-24-35(45)41-33(38(48)49)26-28-27-40-30-20-16-15-19-29(28)30/h15-16,19-20,27,31-33,40H,2-14,17-18,21-26H2,1H3,(H,39,44)(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-,32-,33+/m1/s1.
What are the key properties of (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 681.92 g/mol, XLogP of 5.81, 26 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(2R,5R)-5-[4-(hexadecanoylamino)butyl]-3,6-dioxopiperazin-2-yl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 25069094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).