[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium

C22H28N3O4+ — CID 161297068

IUPAC[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
SMILESC=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)OC(C)C
InChIInChI=1S/C22H27N3O4/c1-14(2)29-22(28)20(10-9-17(26)13-23-4)25-21(27)15(3)11-16-12-24-19-8-6-5-7-18(16)19/h5-8,12-15,20,24H,4,9-11H2,1-3H3/p+1/t15-,20-/m0/s1
InChIKeyXJTNPQFNSDHNHU-YWZLYKJASA-O
MW398.48 g/mol
LogP1.97
Rot. Bonds10

About [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium

[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium (PubChem CID 161297068) has the molecular formula C22H28N3O4+ and a molecular weight of 398.48 g/mol. Its IUPAC name is [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium.

Molecular Properties

Compound Name[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
PubChem CID161297068
Molecular FormulaC22H28N3O4+
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
SMILESC=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)OC(C)C
InChIInChI=1S/C22H27N3O4/c1-14(2)29-22(28)20(10-9-17(26)13-23-4)25-21(27)15(3)11-16-12-24-19-8-6-5-7-18(16)19/h5-8,12-15,20,24H,4,9-11H2,1-3H3/p+1/t15-,20-/m0/s1
InChIKeyXJTNPQFNSDHNHU-YWZLYKJASA-O
XLogP1.97
TPSA102.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(5S)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxopentanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
CID 149073247
[(5S)-5-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 146180484
propan-2-yl (2S)-2-[[2-(2-cyanoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
CID 170532333
propan-2-yl (2S)-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167014869
propan-2-yl (2S)-6-diazo-2-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-(1H-indol-3-ylmethyl)-4-oxobutanoyl]amino]-5-oxohexanoate
CID 157143597
propan-2-yl 2-[[6-acetamido-2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150929164
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157
propan-2-yl (2S)-6-diazo-2-[[2-hydroxy-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170532353
propan-2-yl (2S)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-propan-2-yloxyethylsulfanyl)propanoyl]amino]-5-oxohexanoate
CID 167000634
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-(4-methylpentanoylamino)propanoate
CID 139679268
propan-2-yl 2-[[6-acetamido-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]amino]-6-diazo-5-oxohexanoate
CID 150121799
(2S)-2-[[2-(2-aminoacetyl)oxy-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 170436697

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?
The IUPAC name of [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium (CID 161297068) is [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium.
What is the SMILES notation for [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?
The canonical SMILES for [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium is C=[N+]=CC(=O)CC[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)OC(C)C.
What is the InChIKey of [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?
The InChIKey is XJTNPQFNSDHNHU-YWZLYKJASA-O. The full InChI is InChI=1S/C22H27N3O4/c1-14(2)29-22(28)20(10-9-17(26)13-23-4)25-21(27)15(3)11-16-12-24-19-8-6-5-7-18(16)19/h5-8,12-15,20,24H,4,9-11H2,1-3H3/p+1/t15-,20-/m0/s1.
What are the key properties of [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?
[(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium has a molecular weight of 398.48 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium is sourced from PubChem (CID 161297068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).