(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid

C21H27N3O4 — CID 67772748

IUPAC(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
SMILESCC(C)C[C@@H](C=CC(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CCN1C(=O)O
InChIInChI=1S/C21H27N3O4/c1-14(2)13-16(22-20(26)18-10-12-24(18)21(27)28)7-8-19(25)23-11-9-15-5-3-4-6-17(15)23/h3-8,14,16,18H,9-13H2,1-2H3,(H,22,26)(H,27,28)/t16-,18+/m1/s1
InChIKeyYOJWBETYUOHOSW-AEFFLSMTSA-N
MW385.46 g/mol
LogP2.42
Rot. Bonds6

About (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid

(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid (PubChem CID 67772748) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
PubChem CID67772748
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
SMILESCC(C)C[C@@H](C=CC(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CCN1C(=O)O
InChIInChI=1S/C21H27N3O4/c1-14(2)13-16(22-20(26)18-10-12-24(18)21(27)28)7-8-19(25)23-11-9-15-5-3-4-6-17(15)23/h3-8,14,16,18H,9-13H2,1-2H3,(H,22,26)(H,27,28)/t16-,18+/m1/s1
InChIKeyYOJWBETYUOHOSW-AEFFLSMTSA-N
XLogP2.42
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(E,3R)-6-(2,3-dihydroindol-1-yl)-3-(2-methylpropyl)-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 160583306
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67773060
[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67774425
N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 67772918
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(2,3-dihydroindol-1-yl)-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 158965671
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(E,4R)-1-(2,3-dihydroindol-1-yl)-6-[(2S,4S)-4-fluoropyrrolidin-2-yl]-4-(2-methylpropyl)hex-2-ene-1,6-dione
CID 159516230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid (CID 67772748) is (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid is CC(C)C[C@@H](C=CC(=O)N1CCc2ccccc21)NC(=O)[C@@H]1CCN1C(=O)O.
What is the InChIKey of (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid?
The InChIKey is YOJWBETYUOHOSW-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(2)13-16(22-20(26)18-10-12-24(18)21(27)28)7-8-19(25)23-11-9-15-5-3-4-6-17(15)23/h3-8,14,16,18H,9-13H2,1-2H3,(H,22,26)(H,27,28)/t16-,18+/m1/s1.
What are the key properties of (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid?
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 67772748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).