1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid

C20H29N3O5 — CID 123661848

IUPAC1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid
SMILESCCC(=O)NC(C(=O)NCC(=O)N1C2=C(CCC=C2)CC1C(=O)O)C(C)CC
InChIInChI=1S/C20H29N3O5/c1-4-12(3)18(22-16(24)5-2)19(26)21-11-17(25)23-14-9-7-6-8-13(14)10-15(23)20(27)28/h7,9,12,15,18H,4-6,8,10-11H2,1-3H3,(H,21,26)(H,22,24)(H,27,28)
InChIKeyKEXGNULCOQRVRL-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.33
Rot. Bonds8

About 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid

1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid (PubChem CID 123661848) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid
PubChem CID123661848
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid
SMILESCCC(=O)NC(C(=O)NCC(=O)N1C2=C(CCC=C2)CC1C(=O)O)C(C)CC
InChIInChI=1S/C20H29N3O5/c1-4-12(3)18(22-16(24)5-2)19(26)21-11-17(25)23-14-9-7-6-8-13(14)10-15(23)20(27)28/h7,9,12,15,18H,4-6,8,10-11H2,1-3H3,(H,21,26)(H,22,24)(H,27,28)
InChIKeyKEXGNULCOQRVRL-UHFFFAOYSA-N
XLogP1.33
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid with MolForge

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Related Compounds

Stravidin
CID 30778
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Stravidin S5
CID 156582755
Stravidin S4
CID 156582756
2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid
CID 163927422
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,6,7,7a-hexahydroindole-2-carboxylic acid
CID 176514215
(Z,3R)-3-(2-acetamidopent-4-enoylamino)-6-ethenyloct-6-enoic acid
CID 58637747
(8Z)-10-oxo-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8-tetraene-12-carboxylic acid
CID 67852039
(3R)-3-(2-acetamidopent-4-enoylamino)-5-cyclopenta-1,4-dien-1-ylpentanoic acid
CID 68332864
(2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,6-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acid
CID 70397893
(2S)-2-(2-acetamidopropanoylamino)-3-cyclohexa-1,3-dien-1-ylpropanoic acid
CID 70822928
2-Cyclohexa-1,3-dien-1-yl-2-[[2-[(4-cyclopropyl-2-oxobutanoyl)amino]acetyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid (CID 123661848) is 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid is CCC(=O)NC(C(=O)NCC(=O)N1C2=C(CCC=C2)CC1C(=O)O)C(C)CC.
What is the InChIKey of 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid?
The InChIKey is KEXGNULCOQRVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-12(3)18(22-16(24)5-2)19(26)21-11-17(25)23-14-9-7-6-8-13(14)10-15(23)20(27)28/h7,9,12,15,18H,4-6,8,10-11H2,1-3H3,(H,21,26)(H,22,24)(H,27,28).
What are the key properties of 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid?
1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-methyl-2-(propanoylamino)pentanoyl]amino]acetyl]-2,3,4,5-tetrahydroindole-2-carboxylic acid is sourced from PubChem (CID 123661848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).