(2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid

C30H38N2O9 — CID 98139069

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3
InChIInChI=1S/C30H38N2O9/c1-16-8-9-21-17(2)27(38-28-30(21)20(16)12-13-29(3,39-28)40-41-30)37-25(34)11-10-24(33)32-23(26(35)36)14-18-15-31-22-7-5-4-6-19(18)22/h4-7,15-17,20-21,23,27-28,31H,8-14H2,1-3H3,(H,32,33)(H,35,36)/t16-,17-,20+,21+,23+,27-,28-,29-,30+/m1/s1
InChIKeyAATOFHZSNWXOOT-BKLKDJHMSA-N
MW570.64 g/mol
LogP3.81
Rot. Bonds8

About (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid (PubChem CID 98139069) has the molecular formula C30H38N2O9 and a molecular weight of 570.64 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
PubChem CID98139069
Molecular FormulaC30H38N2O9
Molecular Weight570.64 g/mol
Exact Mass570.26
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
SMILESC[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3
InChIInChI=1S/C30H38N2O9/c1-16-8-9-21-17(2)27(38-28-30(21)20(16)12-13-29(3,39-28)40-41-30)37-25(34)11-10-24(33)32-23(26(35)36)14-18-15-31-22-7-5-4-6-19(18)22/h4-7,15-17,20-21,23,27-28,31H,8-14H2,1-3H3,(H,32,33)(H,35,36)/t16-,17-,20+,21+,23+,27-,28-,29-,30+/m1/s1
InChIKeyAATOFHZSNWXOOT-BKLKDJHMSA-N
XLogP3.81
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
CID 44666155
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8R,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 100845898
[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 96545490
(2R)-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10R,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]-3-phenylpropanoic acid
CID 98369030
(2R)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid
CID 95372184
[(1R,4S,5S,8R,9R,10S,12S,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
CID 162938095
(2S)-4-amino-4-oxo-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoic acid
CID 95374300
(2S,3S)-3-hydroxy-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]-3-phenylpropanoic acid
CID 95373999
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]butanoic acid
CID 98273578
(2S)-4-methyl-2-[4-[[4-oxo-4-[[(1S,4S,5R,8R,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]butanoylamino]pentanoic acid
CID 98122552
(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-[[4-oxo-4-[[(1R,4S,5R,8S,9S,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoyl]amino]pentanoic acid
CID 124894278
(2R,3S)-3-methyl-2-[[4-oxo-4-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]pentanoic acid
CID 100874092

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid (CID 98139069) is (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid is C[C@H]1[C@H](OC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]24OO3.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid?
The InChIKey is AATOFHZSNWXOOT-BKLKDJHMSA-N. The full InChI is InChI=1S/C30H38N2O9/c1-16-8-9-21-17(2)27(38-28-30(21)20(16)12-13-29(3,39-28)40-41-30)37-25(34)11-10-24(33)32-23(26(35)36)14-18-15-31-22-7-5-4-6-19(18)22/h4-7,15-17,20-21,23,27-28,31H,8-14H2,1-3H3,(H,32,33)(H,35,36)/t16-,17-,20+,21+,23+,27-,28-,29-,30+/m1/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid has a molecular weight of 570.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[4-oxo-4-[[(1R,4S,5R,8S,9R,10S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propanoic acid is sourced from PubChem (CID 98139069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).